Institute

Complete publication list of the SDL Molecular Systems

Journal Article Sutmann, G. (Corresponding author)FZJ*
Statistics of Global Stochastic Optimization: how many steps to hit the target?
Mathematics 13(20), 3269 (2025) [10.3390/math13203269] special issue: "Statistics for Stochastic Processes"2025 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Immel, D. (First author)FZJ* ; Mrovec, M. ; Drautz, R. ; Sutmann, G. (Corresponding author)FZJ*
Nanoindentation simulations for copper and tungsten with adaptive-precision potentials
Physical review materials 9(9), 093805 (2025) [10.1103/2lkd-l6gt]2025 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Bartolomeu, R.FZJ* ; Halver, R.FZJ* ; Meinke, J.FZJ* ; Sutmann, G. (Corresponding author)FZJ*
Assessing the Performance of Portable Programming Models Across GPU Vendors for the N-Body Problem
2025Parallel Processing and Applied Mathematics
Parallel Processing and Applied Mathematics, PPAM2024, OstravaOstrava, Czech Republic, 8 Sep 2024 - 11 Sep 20242024-09-082024-09-11 Cham : Springer Nature Switzerland, Lecture Notes in Computer Science 15580, 119 - 133 (2025) [10.1007/978-3-031-85700-3_9] special issue: "Parallel Processing and Applied Mathematics" (978-3-031-85700-3)2025 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Immel, D.FZJ* ; Drautz, R. ; Sutmann, G. (Corresponding author)FZJ*
Adaptive-precision potentials for large-scale atomistic simulations
The journal of chemical physics 162(11), 114119 (2025) [10.1063/5.0245877] special issue: "Molecular Dynamics, Methods and Applications 60 Years after Rahman"2025 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Bartolomeu, R.FZJ* ; Halver, R.FZJ* ; Meinke, J. H. (Corresponding author)FZJ* ; Sutmann, G.FZJ*
Effect of implementations of the N-body problem on the performance and portability across GPU vendors
Future generation computer systems 169, 107802 (2025) [10.1016/j.future.2025.107802]2025 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Ganesan, H. (Corresponding author)FZJ* ; Sutmann, G.FZJ*
Modeling segregated solutes in plastically deformed alloys using coupled molecular dynamics-Monte Carlo simulations
Journal of materials science & technology 213, 98 - 108 (2025) [10.1016/j.jmst.2024.06.030]2025 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Book Chihaia, V. (Editor) ; Sutmann, G. (Editor)FZJ*
Molecular Simulations of Energy Materials
Basel : MDPI 134 pp. (2025)2025 BibTeX | EndNote: XML, Text | RIS

Journal Article Chihaia, V. (Corresponding author) ; Sutmann, G. (Corresponding author)FZJ*
Molecular Simulations of Energy Materials
Molecules 30(21), 4270 (2025) [10.3390/molecules30214270]2025 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Baumeier, B. (Corresponding author) ; Wehner, J. ; Renaud, N. ; Ruiz, F. Z. ; Halver, R.FZJ* ; Madhikar, P. ; Gerritsen, R. ; Tirimbo, G. ; Sijen, J. ; Rosenberger, D. ; Brown, J. S. ; Sundaram, V. ; Krajniak, J. ; Bernhardt, M. ; Junghans, C.
VOTCA: multiscale frameworks for quantum and classical simulations in soft matter
The journal of open source software 9(99), 6864 (2024) [10.21105/joss.06864]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Conference Presentation (After Call) Immel, D. (Corresponding author)FZJ* ; Drautz, R. ; Sutmann, G.FZJ*
Adaptive-precision potentials for large-scale atomistic simulations
202487th Annual Conference of the DPG and DPG Spring Meeting, BerlinBerlin, Germany, 17 Mar 2024 - 22 Mar 20242024-03-172024-03-22 [10.34734/FZJ-2024-07437] OpenAccess Files Fulltext BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Wang, H.FZJ* ; Osti, N. C. ; Allgaier, J. ; Berg, M. C. ; Halver, R.FZJ* ; Mamontov, E. ; Sutmann, G.FZJ* ; Doi, Y. ; Bucher, N. ; Egami, T. ; Förster, S.FZJ* ; Ohl, M. (Corresponding author)FZJ*
Dynamics of polymer electrolyte with LiTFSI via Quasi-Elastic Neutron Scattering
2023European Conference on Neutron Scattering 2023, ECNS 2023, GarchingGarching, Germany, 20 Mar 2023 - 23 Mar 20232023-03-202023-03-23 The European physical journal / Web of Conferences 286, 04005 pp. (2023) [10.1051/epjconf/202328604005]2023 OpenAccess Files Fulltext BibTeX | EndNote: XML, Text | RIS

Preprint Wang, X. ; Zhu, F. ; Yang, X. ; Meven, M.RWTH*FZJ* ; Mi, X. ; Yi, C. ; Song, J. ; Mueller, T.FZJ* ; Schmidt, W.FZJ* ; Schmalzl, K.FZJ* ; Ressouche, E. ; Xu, J.FZJ* ; He, M. ; Shi, Y. ; Feng, W. ; Mokrousov, Y.FZJ* ; Blügel, S.FZJ* ; Roth, G. ; Su, Y.FZJ*
Flat band-engineered spin-density wave and the emergent multi-$k$ magnetic state in the topological kagome metal Mn$_{3}$Sn
arXiv (2023) [10.48550/ARXIV.2306.04312]2023 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Halver, R.FZJ* ; Junghans, C. ; Sutmann, G. (Corresponding author)FZJ*
Kokkos-Based Implementation of MPCD on Heterogeneous Nodes
2023International Conference on Parallel Processing and Applied Mathematics, PPAM 2022, GdanskGdansk, Poland, 11 Sep 2022 - 14 Sep 20222022-09-112022-09-14 Cham : Springer International Publishing, Lecture Notes in Computer Science 13827, 3-13 (2023) [10.1007/978-3-031-30445-3_1]2023 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Halver, R. (Corresponding author)FZJ* ; Junghans, C. (Corresponding author) ; Sutmann, G. (Corresponding author)FZJ*
Using heterogeneous GPU nodes with a Cabana-based implementation of MPCD
Parallel computing 117, 103033 (2023) [10.1016/j.parco.2023.103033]2023 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Ganesan, H. ; Longsworth, M. ; Sutmann, G. (Corresponding author)FZJ*
Parallel hybrid Monte Carlo / Molecular Statics for Simulation of Solute Segregation in Solids
Journal of physics / Conference Series 1740(1), 012001 (2021) [10.1088/1742-6596/1740/1/012001]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article McCullough, J. W. S. (Corresponding author) ; Richardson, R. A. ; Patronis, A.FZJ* ; Halver, R.FZJ* ; Marshall, R. ; Ruefenacht, M. ; Wylie, B. J. N.FZJ* ; Odaker, T. ; Wiedemann, M. ; Lloyd, B. ; Neufeld, E. ; Sutmann, G.FZJ* ; Skjellum, A. ; Kranzlmüller, D. ; Coveney, P. V. (Corresponding author)
Towards blood flow in the virtual human: efficient self-coupling of HemeLB
Interface focus 11(1), 20190119 - (2021) [10.1098/rsfs.2019.0119]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Talk (non-conference) (Other) Halver, R. (Corresponding author)FZJ*
A Load-Balancing Library for Domain-Based Parallel Particle Simulations
2020CECAM node workshop: Dynamic load-balancing for parallel particle simulations: from motivation to application, Jülich / onlineJülich / online, Germany, 11 Dec 20202020-12-11 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Lischka, H. (Corresponding author) ; Shepard, R. ; Müller, T.FZJ* ; Szalay, P. G. ; Pitzer, R. M. ; Aquino, A. J. A. ; Araújo do Nascimento, M. M. ; Barbatti, M. ; Belcher, L. T. ; Blaudeau, J.-P. ; Borges, I. ; Brozell, S. R. ; Carter, E. A. ; Das, A. ; Gidofalvi, G. ; González, L. ; Hase, W. L. ; Kedziora, G. ; Kertesz, M. ; Kossoski, F. ; Machado, F. B. C. ; Matsika, S. ; do Monte, S. A. ; Nachtigallová, D. ; Nieman, R. ; Oppel, M. ; Parish, C. A. ; Plasser, F. ; Spada, R. F. K. ; Stahlberg, E. A. ; Ventura, E. ; Yarkony, D. R. ; Zhang, Z.
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry
The journal of chemical physics 152(13), 134110 - (2020) [10.1063/1.5144267]2020 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Balasubramani, S. G. ; Chen, G. P. ; Coriani, S. ; Diedenhofen, M. ; Frank, M. S. ; Franzke, Y. J. ; Furche, F. ; Grotjahn, R. ; Harding, M. E. ; Hättig, C. ; Hellweg, A. ; Helmich-Paris, B. ; Holzer, C. ; Huniar, U. ; Kaupp, M. ; Marefat Khah, A. ; Karbalaei Khani, S. ; Müller, T.FZJ* ; Mack, F. ; Nguyen, B. D. ; Parker, S. M. ; Perlt, E. ; Rappoport, D. ; Reiter, K. ; Roy, S. ; Rückert, M. ; Schmitz, G. ; Sierka, M. ; Tapavicza, E. ; Tew, D. P. ; van Wüllen, C. ; Voora, V. K. ; Weigend, F. ; Wodyński, A. ; Yu, J. M. (Corresponding author)
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
The journal of chemical physics 152(18), 184107 - (2020) [10.1063/5.0004635]2020 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Internal Report O'Cais, A. (Corresponding author)FZJ* ; Wong, S. ; Ó Conbhuí, P. ; Castagna, J. ; Sutmann, G.FZJ*
D7.9: Hardware developments V
43 p. (2020) [10.5281/ZENODO.3931511]2020 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Halver, R.FZJ* ; Meinke, J. H.FZJ* ; Sutmann, G. (Corresponding author)FZJ*
Kokkos implementation of an Ewald Coulomb solver and analysis of performance portability
Journal of parallel and distributed computing 138, 48 - 54 (2020) [10.1016/j.jpdc.2019.12.003]2020 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Sutmann, G. (Corresponding author)FZJ* ; Meinke, J.FZJ* ; Halver, R.FZJ*
Examining Performance Portability with Kokkos for an Ewald Sum Coulomb Solver
2020Parallel Processing and Applied Mathematics, PPAM19, BialystokBialystok, Poland, 8 Sep 2019 - 11 Sep 20192019-09-082019-09-11 Cham : Springer, Lecture Notes in Computer Science 12044, 35-45 (2020) [10.1007/978-3-030-43222-5_4]2020 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation (After Call) Halver, R.FZJ* ; Meinke, J. (Corresponding author)FZJ* ; Sutmann, G.FZJ*
Examining performance portability with Kokkos for an Ewald Sum Coulomb Solver
201913th International Conference on Parallel Processing and Applied Mathematics, PPAM 2019, BiałystockBiałystock, Poland, 8 Sep 2019 - 11 Sep 20192019-09-082019-09-11 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Schulz, S. (Corresponding author) ; Sutmann, G. (Corresponding author)FZJ*
A Consistent Boundary Method for the Material Point Method - Using Image Particles to Reduce Boundary Artefacts
2019VI International Conference on Particle Based Methods: Fundamentals and Applications, BarcelonaBarcelona, Spain, 28 Oct 2019 - 30 Oct 20192019-10-282019-10-30 Barcelona, Spain : International Centre for Numerical Methods in Engineering (CIMNE) 522 - 531 (2019)2019 Fulltext BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Sutmann, G. (Corresponding author)FZJ*
Multi-Level Load Balancing for Parallel Particle Simulations
2019VI International Conference on Particle-based Methods–Fundamentals and Applications, BarcelonaBarcelona, Spain, 28 Oct 2019 - 30 Oct 20192019-10-282019-10-30 Barcelona, Spain : International Centre for Numerical Methods in Engineering (CIMNE) 80 - 92 (2019)2019 Fulltext BibTeX | EndNote: XML, Text | RIS

Journal Article Teijeiro, C. (Corresponding author) ; Hammerschmidt, T. ; Drautz, R. ; Sutmann, G.FZJ*
Optimized parallel simulations of analytic bond-order potentials on hybrid shared/distributed memory with MPI and OpenMP
The international journal of high performance computing applications 32(2), 227 - 241 (2019) [10.1177/1094342017727060]2019 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Híjar, H. (Corresponding author) ; Halver, R.FZJ* ; Sutmann, G.FZJ*
Spontaneous Fluctuations in Mesoscopic Simulations of Nematic Liquid Crystals
Fluctuation and noise letters 18(3), 1950011 (2019) [10.1142/S0219477519500111]2019 Files BibTeX | EndNote: XML, Text | RIS

Contribution to a book Ganesan, H. ; Begau, C. ; Sutmann, G. (Corresponding author)FZJ*
MC/MD Coupling for Scale Bridging Simulations of Solute Segregation in Solids: An Application Study
Berlin : Springer, Communications in computer and information science 889, 112-127 (2018) [10.1007/978-3-319-96271-9_7]2018 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Ganesan, H. (Corresponding author) ; Teijeiro, C. (Corresponding author) ; Sutmann, G. (Corresponding author)FZJ*
Parallelization comparison and optimization of a scale-bridging framework to model Cottrell atmospheres
Computational materials science 155, 439 - 449 (2018) [10.1016/j.commatsci.2018.08.055]2018 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Halver, R.FZJ* ; Homberg, W.FZJ* ; Sutmann, G. (Corresponding author)FZJ*
Benchmarking Molecular Dynamics with OpenCL on Many-Core Architectures
2018Parallel Processing and Applied Mathematics / Wyrzykowski, Roman (Editor) [0000-0003-1724-1786] ; Cham : Springer International Publishing, 2018, Chapter 23 ; ISSN: 0302-9743=1611-3349 ; ISBN: 978-3-319-78053-5=978-3-319-78054-2 ; doi:10.1007/978-3-319-78054-2
12th International Conference on Parallel Processing and Applied Mathematics, PPAM 2017, LublinLublin, Poland, 10 Sep 2017 - 13 Sep 20172017-09-102017-09-13 Cham : Springer International Publishing, Lecture Notes in Computer Science 10778, 244 - 253 (2018) [10.1007/978-3-319-78054-2_23]2018 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Halver, R.FZJ* ; Homberg, W.FZJ* ; Sutmann, G. (Corresponding author)FZJ*
Function portability of molecular dynamics on heterogeneous parallel architectures with OpenCL
The journal of supercomputing 74(4), 1522 - 1533 (2018) [10.1007/s11227-017-2232-2]2018 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Sutmann, G. (Corresponding author)FZJ* ; Ganesan, H. ; Begau, C.
Cluster formation in stochastic disk systems
2017International Confernece of Numerical Analysis and Applied Mathematics, ICNAAM 2016, RhodesRhodes, Greece, 19 Sep 2016 - 25 Sep 20162016-09-192016-09-25 Melville, NY : Inst., AIP conference proceedings 1863, 560089 pp. (2017) [10.1063/1.4992772]2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Poster (Other) Gibbon, P. (Corresponding author)FZJ* ; Haefele, M. ; Rohe, D.FZJ* ; Lührs, S.FZJ* ; Ould-Rouis, Y. ; Latu, G. ; Breuer, T.FZJ* ; Halver, R.FZJ* ; Marin-Laflèche, A. ; Lobet, M. ; Sharples, W.FZJ* ; Girard, N. ; Audit, E.
EoCoE Performance Benchmarking Methodology for Renewable Energy Applications
2017Supercomputing 2017, SC17, DenverDenver, USA, 12 Nov 2017 - 17 Nov 20172017-11-122017-11-17 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation (After Call) Alekseeva, U.FZJ* ; Sutmann, G.FZJ* ; Winkler, R. G. (Corresponding author)FZJ*
Hydrodynamics in Adaptive Resolution Particle Simulations: Multiparticle Collision Dynamics
2017Mainz Materials Simulation Days 2017, MainzMainz, Germany, 12 Jun 2017 - 14 Jun 20172017-06-122017-06-14 BibTeX | EndNote: XML, Text | RIS

Poster (Other) Halver, R. (Corresponding author)FZJ* ; Sharples, W.FZJ* ; Lührs, S. (Contributor)FZJ* ; Fonseca, J. (Contributor) ; Kulkarni, K. (Contributor)FZJ* ; Kalizan, D.
Contributions from WP1 to applications from WP4 Example applications: ParFlow and SHEMAT-Suite
2017EoCoE Face2Face Meeting, ToulouseToulouse, France, 29 Nov 2017 - 1 Dec 20172017-11-292017-12-01 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Teijeiro, C. (Corresponding author) ; Ganesan, H. ; Halver, R.FZJ* ; Homberg, W.FZJ* ; Sutmann, G.FZJ*
Towards a Flexible Cell-based Framework for Parallel Scale-Bridging Simulations in Materials Science: a First Case Study
2017Proceedings of the Fifth International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, P. Iványi, B.H.V. Topping, G. Várady, (Editors), ISBN 978-1-905088-66-9
The Fifth International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, PARENG 2017, PecsPecs, Hungary, 30 May 2017 - 31 May 20172017-05-302017-05-31 Stirlingshire, UK : Civil-Comp Press, Civil-Comp Proceedings 111, 24 pp. (2017) [10.4203/ccp.111.24]2017 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Das, A. ; Mueller, T. (Corresponding author)FZJ* ; Plasser, F. ; Krisiloff, D. B. ; Carter, E. A. ; Lischka, H. (Corresponding author)
Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor–Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene
Journal of chemical theory and computation 13(6), 2612 - 2622 (2017) [10.1021/acs.jctc.7b00156]2017 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Tegeler, M. (Corresponding author) ; Shchyglo, O. ; Kamachali, R. D. ; Monas, A. ; Steinbach, I. ; Sutmann, G.FZJ*
Parallel multiphase field simulations with OpenPhase
Computer physics communications 215, 173 - 187 (2017) [10.1016/j.cpc.2017.01.023]2017 Files BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Iliev, H. (Corresponding author) ; Hermanns, M.-A.FZJ* ; Göbbert, J. H.FZJ* ; Halver, R.FZJ* ; Terboven, C. ; Mohr, B.FZJ* ; Müller, M. S.
Performance Optimization of Parallel Applications in Diverse On-Demand Development Teams
2017High-Performance Scientific Computing / Di Napoli, Edoardo (Editor) ; Cham : Springer International Publishing, 2017, Chapter 16 ; ISSN: 0302-9743=1611-3349 ; ISBN: 978-3-319-53861-7=978-3-319-53862-4 ; doi:10.1007/978-3-319-53862-4
First JARA-HPC Symposium 2016, JHPCS'16, AachenAachen, Germany, 4 Oct 2016 - 5 Oct 20162016-10-042016-10-05 Cham : Springer International Publishing, Lecture Notes in Computer Science 10164, 187 - 199 (2017) [10.1007/978-3-319-53862-4_16]2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Kobayashi, H. ; Halver, R.FZJ* ; Sutmann, G.FZJ* ; Winkler, R. G. (Corresponding author)FZJ*
Polymer conformations in ionic microgels in the presence of salt: Theoretical and mesoscale simulation results
Polymers 9(1), 15 (2017) [10.3390/polym9010015]2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Sutmann, G. (Corresponding author)FZJ*
Green’s function enriched Poisson solver for electrostatics in many-particle systems
2016International Conference of Numerical Analysis and Applied Mathematics 2015, ICNAAM 2015, RhodesRhodes, Greece, 22 Sep 2015 - 29 Sep 20152015-09-222015-09-29 Melville : American Institute of Physics, AIP Conference Proceedings 1738, 480092 pp. (2016) [10.1063/1.4952328]2016 BibTeX | EndNote: XML, Text | RIS

Journal Article Teijeiro, C. (Corresponding author) ; Hammerschmidt, T. ; Seiser, B. ; Drautz, R. ; Sutmann, G.FZJ*
Complexity analysis of simulations with analytic bond-order potentials
Modelling and simulation in materials science and engineering 24(2), 025008 - (2016) [10.1088/0965-0393/24/2/025008]2016 Files BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Other) Sutmann, G. (Corresponding author)FZJ* ; Ganesan, H. ; Begau, C.
Cluster Formation in Stochastic Disk Systems
201614 th International Conference on Numerical Analysis and Applied Mathematics, ICNAAM 2016, RhodosRhodos, Greece, 19 Sep 2016 - 25 Sep 20162016-09-192016-09-25 BibTeX | EndNote: XML, Text | RIS

Journal Article Teijeiro, C. (Corresponding author) ; Hammerschmidt, T. (Corresponding author) ; Drautz, R. (Corresponding author) ; Sutmann, G. (Corresponding author)FZJ*
Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations
Computer physics communications 204, 64 - 73 (2016) [10.1016/j.cpc.2016.03.008]2016 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Aquilante, F. ; Autschbach, J. ; Carlson, R. K. ; Chibotaru, L. F. ; Delcey, M. G. ; De Vico, L. ; Galván, I. F. ; Ferré, N. ; Frutos, L. M. ; Gagliardi, L. ; Garavelli, M. ; Giussani, A. ; Hoyer, C. E. ; Li Manni, G. ; Lischka, H. ; Ma, D. ; Malmqvist, P. Å. ; Mueller, T.FZJ* ; Nenov, A. ; Olivucci, M. ; Pedersen, T. B. ; Peng, D. ; Plasser, F. ; Pritchard, B. ; Reiher, M. ; Rivalta, I. ; Schapiro, I. ; Segarra-Martí, J. ; Stenrup, M. ; Truhlar, D. G. ; Ungur, L. ; Valentini, A. ; Vancoillie, S. ; Veryazov, V. (Corresponding author) ; Vysotskiy, V. P. ; Weingart, O. ; Zapata, F. ; Lindh, R. (Corresponding author)
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
Journal of computational chemistry 37(5), 506 - 541 (2016) [10.1002/jcc.24221]2016 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Das, A. ; Mueller, T.FZJ* ; Plasser, F. ; Lischka, H. (Corresponding author)
Polyradical Character of Triangular Non-Kekulé Structures, Zethrenes, p -Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study
The journal of physical chemistry <Washington, DC> / A 120(9), 1625 - 1636 (2016) [10.1021/acs.jpca.5b12393]2016 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings Halver, R. (Corresponding author)FZJ* ; Sutmann, G.FZJ*
Multi-threaded Construction of Neighbour Lists for Particle Systems in OpenMP
2016Parallel Processing and Applied Mathematics / Wyrzykowski, Roman (Editor), ISBN: 978-3-319-32151-6=978-3-319-32152-3
11th International Conference on Parallel Processing and Applied Mathematics, PPAM 2015, KrakowKrakow, Poland, 6 Sep 2015 - 9 Sep 20152015-09-062015-09-09 Cham : Springer International Publishing, Lecture Notes in Computer Science 9574, 153 - 165 (2016) [10.1007/978-3-319-32152-3_15]2016 Files BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings Teijeiro, C. ; Hammerschmidt, T. ; Drautz, R. ; Sutmann, G.FZJ*
Parallel Bond Order Potentials for Materials Science Simulations
2015The Fourth International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, DubrovnikDubrovnik, Croatia, 24 Mar 2015 - 27 Mar 20152015-03-242015-03-27 Stirlingshire, UK : Civil-Comp Press Paper 4 (2015) [10.4203/ccp.107.4]2015 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings Tegeler, M. ; Monas, A. ; Sutmann, G.FZJ*
Massively Parallel Multiphase Field Simulations
2015The Fourth International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, DubrovnikDubrovnik, Croatia, 24 Mar 2015 - 27 Mar 20152015-03-242015-03-27 Stirlingshire, UK : Civil-Comp Press Paper 5 (2015) [10.4203/ccp.107.5]2015 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Sutmann, G. (Corresponding author)FZJ*
Parallel Molecular Dynamics for Materials Science
20154th JLESC Workshop, BonnBonn, Germany, 2 Dec 2015 - 4 Dec 20152015-12-022015-12-04 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Sutmann, G. (Corresponding author)FZJ*
Mesoscopic Particle Methods for Solvent Effects in MD Simulations and Parallel Computing
201519. Winter Meeting on Statistical Physics, UNAM, Mexico-CityUNAM, Mexico-City, Mexico, 7 Jan 2015 - 9 Jan 20152015-01-072015-01-09 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Sutmann, G. (Corresponding author)FZJ*
Green's function enriched Poisson Solver for Electrostatics in Many-Particle Systems
2015International Conference on Numerical Analysis and Applied Mathematics, RhodosRhodos, Greece, 22 Sep 2015 - 29 Sep 20152015-09-222015-09-29 BibTeX | EndNote: XML, Text | RIS

Journal Article Wang, T. (Corresponding author) ; Begau, C. (Corresponding author) ; Sutmann, G. (Corresponding author)FZJ* ; Hartmaier, A. (Corresponding author)
Large scale Molecular Dynamics simulation of microstructure formation during thermal spraying of pure copper
Surface and coatings technology 280, 72 - 80 (2015) [10.1016/j.surfcoat.2015.08.034]2015 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Begau, C. (Corresponding author) ; Sutmann, G.FZJ*
Adaptive dynamic load-balancing with irregular domain decomposition for particle simulations
Computer physics communications 190, 51 - 61 (2015) [10.1016/j.cpc.2015.01.009]2015 Files BibTeX | EndNote: XML, Text | RIS

Conference Presentation (After Call) Halver, R.FZJ* ; Sutmann, G. (Corresponding author)FZJ*
Multi-Threaded Construction of Neighbour Lists for Particle Systems in OpenMP
201511th International Conference on Parallel Processing and Applied Mathematics, PPAM'15, KrakowKrakow, Poland, 6 Sep 2015 - 9 Sep 20152015-09-062015-09-09 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Allalen, M. ; Brayford, D. ; Tafani, D. ; Weinberg, V. ; Mohr, B.FZJ* ; Brömmel, D.FZJ* ; Halver, R.FZJ* ; Meinke, J.FZJ* ; Mohanty, S.FZJ*
The Mont-Blanc Project: First Phase successfully finished
Innovatives Supercomputing in Deutschland 13(2), 54-57 (2015)2015 Files Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Sutmann, G. (Corresponding author)FZJ* ; Grotendorst, J.FZJ* ; Gompper, G.FZJ* ; Marx, D.
Retrospective of International Jülich CECAM School on Computational Trends in Solvation and Transport in Liquids
Innovatives Supercomputing in Deutschland 13(1), 110-111 (2015)2015 Files Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Proceedings/Book Sutmann, G. (Editor)FZJ* ; Grotendorst, J. (Editor)FZJ* ; Gompper, G. (Editor)FZJ* ; Marx, D. (Editor)
Computational Trends in Solvation and Transport in Liquids - Lecture Notes
2015Jülich CECAM School "Computational Trends in Solvation and Transport in Liquids", STL 2015, JülichJülich, Germany, 23 Mar 2015 - 27 Mar 20152015-03-232015-03-27 Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich. IAS Series 28, vi, 614 S. (2015)2015 Files Fulltext by OpenAccess repository Fulltext by OpenAccess repository Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Gaire, B. (Corresponding Author) ; Lee, S. Y. ; Haxton, D. J. ; Pelz, P. M. ; Bocharova, I. ; Sturm, F. P. ; Gehrken, N. ; Honig, M. ; Pitzer, M. ; Metz, D. ; Kim, H.-K. ; Schöffler, M. ; Dörner, R. ; Gassert, H. ; Zeller, S. ; Voigtsberger, J. ; Cao, W. ; Zohrabi, M. ; Williams, J. ; Gatton, A. ; Reedy, D. ; Nook, C. ; Mueller, T.FZJ* ; Landers, A. L. ; Cocke, C. L. ; Ben-Itzhak, I. ; Jahnke, T. ; Belkacem, A. ; Weber, T.
Photo-double-ionization of ethylene and acetylene near threshold
Physical review / A 89(1), 013403 (2014) [10.1103/PhysRevA.89.013403]2014 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Sutmann, G.FZJ* ; Grotendorst, J.FZJ* ; Marx, D.
Jülich School on Computational Trends in Solvation and Transport in Liquids
Innovatives Supercomputing in Deutschland 12(2), 95-96 (2014)2014 Files Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Poster (Other) Larsson, H. R. (Corresponding Author) ; Mueller, T.FZJ*
Molecular orbital generation sequences for accurate starting orbitals in quantum chemical calculations
2014Symposium on Theoretical Chemistry 2014, STC 2014, ViennaVienna, Austria, 14 Sep 2014 - 18 Sep 20142014-09-142014-09-18 BibTeX | EndNote: XML, Text | RIS

Journal Article Mai, S. (Corresponding Author) ; Mueller, T.FZJ* ; Plasser, F. ; Marquetand, P. ; Lischka, H. ; González, L.
Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods
The journal of chemical physics 141(7), 074105 (2014) [10.1063/1.4892060]2014 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Horn, S. ; Plasser, F. ; Mueller, T.FZJ* ; Libisch, F. ; Burgdörfer, J. ; Lischka, H. (Corresponding Author)
A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory
Theoretical chemistry accounts 133(8), 1511 (2014) [10.1007/s00214-014-1511-8]2014 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Cui, Z.-h. ; Lischka, H. (Corresponding Author) ; Mueller, T.FZJ* ; Plasser, F. ; Kertesz, M.
Study of the Diradicaloid Character in a Prototypical Pancake-Bonded Dimer: The Stacked Tetracyanoethylene (TCNE) Anion Dimer and the Neutral K_2TCNE_2 Complex
ChemPhysChem 15(1), 165 - 176 (2014) [10.1002/cphc.201300784]2014 Files BibTeX | EndNote: XML, Text | RIS

Book/Proceedings Müser, M. (Editor)FZJ* ; Sutmann, G. (Editor)FZJ* ; Winkler, R. G. (Editor)FZJ*
Hybrid Particle-Continuum Methods in Computational Materials Physics - Proceedings
2013Hybrid Particle-Continuum Methods in Computational Materials Physics, JülichJülich, Germany, 4 Mar 2013 - 7 Mar 20132013-03-042013-03-07 Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, NIC Series 46, ii, 232 S. (2013)2013 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Mueller, T. (Corresponding Author)FZJ*
High-End Supercomputers in Quantum Chemistry: Success Story or Failure
20139th European Conference on Computational Chemistry, EUCO-CC9, SopronSopron, Hungary, 1 Sep 2013 - 5 Sep 20132013-09-012013-09-05 BibTeX | EndNote: XML, Text | RIS

Journal Article Plasser, F. ; Pašalić, H. ; Gerzabek, M. H. ; Libisch, F. ; Reiter, R. ; Burgdörfer, J. ; Müller, T.FZJ* ; Shepard, R. ; Lischka, H. (Corresponding Author)
The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons
Angewandte Chemie / International edition 52(9), 2581 - 2584 (2013) [10.1002/anie.201207671]2013 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Ruckenbauer, M. ; Barbatti, M. ; Müller, T.FZJ* ; Lischka, H. (Corresponding Author)
Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment
The journal of physical chemistry <Washington, DC> / A 117(13), 2790 - 2799 (2013) [10.1021/jp400401f]2013 Files BibTeX | EndNote: XML, Text | RIS

Talk (non-conference) (Other) Sutmann, G. (Corresponding author)FZJ*
Particle-based hydrodynamics and applications
20131st Daresbury-Jülich Workshop on HPC Applications, JülichJülich, Germany, 7 May 2013 - 8 May 20132013-05-072013-05-08 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Other) Halver, R. (Corresponding author)FZJ* ; Gähler, F.
ScaFaCoS library - A SCalable FAst COulomb Solver library (tutorial)
2013Fast Methods for Long Range Interactions in Complex Particle Systems, JülichJülich, Germany, 9 Sep 2013 - 13 Sep 20132013-09-092013-09-13 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Other) Halver, R. (Corresponding author)FZJ*
ScaFaCoS library - A SCalable FAst COulomb Solver library (introduction)
2013Fast Methods for Long Range Interactions in Complex Particle Systems, JülichJülich, Germany, 9 Sep 2013 - 13 Sep 20132013-09-092013-09-13 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Sutmann, G. (Corresponding author)FZJ* ; Arnold, A. ; Fahrenberger, F. ; Holm, C. ; Bolten, M. ; Dachsel, H.FZJ* ; Halver, R.FZJ* ; Kabadshow, I.FZJ* ; Gaehler, F. ; Heber, F. ; Iseringhausen, J. ; Hofmann, M. ; Pippig, M. ; Potts, D.
Comparison of scalable fast methods for long-range interactions
Physical review / E 88(6), 063308 (2013) [10.1103/PhysRevE.88.063308]2013 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Alrutz, T. (Corresponding author) ; Backhaus, J. ; Brandes, T. ; End, V. ; Gerhold, T. ; Geiger, A. ; Grünewald, D. ; Heuveline, V. ; Jägersküpper, J. ; Knüpfer, A. ; Krzikalla, O. ; Kügeler, E. ; Lojewski, C. ; Lonsdale, G. ; Müller-Pfefferkorn, R. ; Nagel, W. ; Oden, L. ; Pfreundt, F.-J. ; Rahn, M. ; Sattler, M. ; Schmidtobreick, M. ; Hagemeier, A.FZJ* ; Simmendinger, C. ; Soddemann, T. ; Sutmann, G.FZJ* ; Weber, H. ; Weiss, J.-P.
GASPI – A Partitioned Global Address Space Programming Interface
2013Facing the Multicore-Challenge III / Keller, Rainer (editor); Kramer, David (editor); Weiss, Jan-Philipp (editor); Berlin, Heidelberg : Springer Berlin Heidelberg, 2013, Chapter 18 ; ISSN: 0302-9743=1611-3349 ; ISBN: 978-3-642-35892-0=978-3-642-35893-7 ; doi:10.1007/978-3-642-35893-7
Facing the Multicore-Challenge, StuttgartStuttgart, Germany, 19 Sep 2012 - 21 Sep 20122012-09-192012-09-21 Berlin, Heidelberg : Springer Berlin Heidelberg, Lecture notes in computer science 7686, 135 - 136 (2013) [10.1007/978-3-642-35893-7_18]2013 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Teijeiro, C. (Corresponding author) ; Sutmann, G.FZJ* ; Taboada, G. L. ; Tourino, J.
Parallel Brownian Dynamics Simulation with MPI, OpenMP and UPC
2013Hybrid Particle-Continuum Methods in Computational Materials Physics
Hybrid Particle-Continuum Methods in Computational Materials Physics, JülichJülich, Germany, 4 Mar 2013 - 7 Mar 20132013-03-042013-03-07 Jülich : John von Neumann Institute for Computing (NIC), NIC Series 46, 25 - 40 (2013)2013 BibTeX | EndNote: XML, Text | RIS

Journal Article Teijeiro, C. (Corresponding author) ; Sutmann, G.FZJ* ; Taboada, G. L. ; Tourino, J.
Parallel simulation of Brownian dynamics on shared memory systems with OpenMP and Unified Parallel C
The journal of supercomputing 65(3), 1050 - 1062 (2013) [10.1007/s11227-012-0843-1]2013 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Teijeiro, C. (Corresponding author) ; Sutmann, G.FZJ* ; Taboada, G. L. ; Tourino, J.
Parallel Brownian dynamics simulations with the message-passing and PGAS programming models
Computer physics communications 184(4), 1191-1202 (2013) [10.1016/j.cpc.2012.12.015]2013 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Sutmann, G. (Corresponding author)FZJ*
CECAM Tutorials at JSC
Innovatives Supercomputing in Deutschland 11(2), 100 (2013)2013 Files Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Proceedings/Book Kondov, I. (Editor) ; Sutmann, G. (Editor)FZJ*
Multiscale Modelling Methods for Applications in Materials Science
2013CECAM Tutorial on Multiscale Modelling Methods for Applications in Materials Science, JülichJülich, Germany, 16 Sep 2013 - 20 Sep 20132013-09-162013-09-20 Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich. IAS Series 19, 319 S. (2013)2013 Files Fulltext by OpenAccess repository Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Sellner, B. (Corresponding author) ; Barbatti, M. ; Mueller, T.FZJ* ; Domcke, W. ; Lischka, H.
Ultrafast non-adiabatic dynamics of ethylene including Rydberg states
Molecular physics 111, 1 - 12 (2013) [10.1080/00268976.2013.813590]2013 BibTeX | EndNote: XML, Text | RIS

Poster (Other) Sutmann, G.FZJ* ; Halver, R. (Corresponding author)FZJ* ; Reißel, M.
Fully Adaptive Load-Balancing Scheme for Particle Based Simulations
2013Workshop on Hybrid Particle-Continuum Methods in Computational Materials Physics, Hybrid 2013, JülichJülich, Germany, 4 Mar 2013 - 7 Mar 20132013-03-042013-03-07 BibTeX | EndNote: XML, Text | RIS

Proceedings/Book Müser, M. (Editor)FZJ* ; Sutmann, G. (Editor)FZJ* ; Winkler, R. G. (Editor)FZJ*
Hybrid Particle-Continuum Methods in Computational Materials Physics
2013Workshop on Hybrid Particle-Continuum Methods in Computational Materials Physics, HYBRID2013, JülichJülich, Germany, 4 Mar 2013 - 7 Mar 20132013-03-042013-03-07 Jülich : John von Neumann Institute for Computing (NIC), NIC Series 46, 232 p. (2013)2013 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Book Grotendorst, J. (Editor)FZJ* ; Sutmann, G. (Editor)FZJ* ; Gompper, G. (Editor)FZJ* ; Marx, D. (Editor)
Hierarchical Methods for Dynamics in Complex Molecular Systems
Jülich : Forschungszentrum Jülich GmbH Zentralbibliiothek, Verlag, Schriften des Forschungszentrums Jülich. IAS Series 10, VI, 540 S. (2012)2012 Files Fulltext by OpenAccess repository Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Zeleny, T. ; Ruckenbauer, M. ; Aquino, A. J. A. ; Müller, T.FZJ* ; Lankas, F. ; Drsata, T. ; Hase, W. L. ; Nachtigallova, D. ; Lischka, H.
Strikingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine
Journal of the American Chemical Society 134, 13662 - 13669 (2012) [10.1021/ja3028845]2012 BibTeX | EndNote: XML, Text | RIS

Report Gibbon, P.FZJ* ; Arnold, L.FZJ* ; Brömmel, D.FZJ* ; Chihaia, V.FZJ* ; Grießbach, S.FZJ* ; Halver, R.FZJ* ; Hoffmann, L.FZJ* ; Karmakar, A.FZJ* ; Meinke, J.FZJ* ; Mohanty, S.FZJ* ; Müller, T.FZJ* ; Schiller, A.FZJ* ; Sutmann, G.FZJ* ; Zimmermann, O.FZJ*
High-Level Support Initiative of the JSC Simulation Laboratories 2011
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Berichte des Forschungszentrums Jülich 30 p. (2012)2012 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Poster Chihaia, V.FZJ* ; Halver, R.FZJ* ; Müller, T.FZJ* ; Schiller, A.FZJ* ; Sutmann, G.FZJ*
SimLab Molecular Systems
2012NIC Symposium 2012
Seminar, JülichJülich, 7 Feb 20122012-02-07 BibTeX | EndNote: XML, Text | RIS

Journal Article Szalay, P. G. ; Müller, T.FZJ* ; Gidofalvi, G. ; Lischka, H. ; Shepard, R.
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
Chemical reviews 112, 108 - 181 (2012) [10.1021/cr200137a]2012 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Skalierbare schnelle Löser für langreichweitige Wechselwirkungen (ScaFaCoS) - Scalable fast solvers for long-range interactions (ScaFaCoS)
2011Gauss-Alliance Status Meeting
Seminar, DarmstadtDarmstadt, 5 Dec 20112011-12-05 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Exascale Workgroup Report: II. Grand Challenges
2011EESI Final Conference
Seminar, Barcelona, SpainBarcelona, Spain, 10 Oct 20112011-10-10 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Exascale Workgroup Report: I. Impacts
2011EESI Final Conference
Seminar, Barcelona, SpainBarcelona, Spain, 10 Oct 20112011-10-10 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Sutmann, G.FZJ*
Classical Particle Simulations
2011Jülich-CECAM Summerschool on Fast Methods for Long-Range Interactions in Complex Systems
Seminar, JülichJülich, 12 Sep 20112011-09-12 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Fast Methods for the Coulomb Problem in Complex Systems
2011AICES seminar
Seminar, AachenAachen, 7 Jul 20112011-07-07 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Exascale Workgroup Report: II. Societal Impacts
2011EESI Workshop
Seminar, Tremblay, FranceTremblay, France, 29 Jun 20112011-06-29 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Exascale Workgroup Report: I. Scientific Perspectives
2011EESI Workshop
Seminar, Tremblay, FranceTremblay, France, 29 Jun 20112011-06-29 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
EESI Workgroup on Fundamental Sciences
2011IESP meeting
Seminar, San Francisco, CA, USASan Francisco, CA, USA, 6 Apr 20112011-04-06 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Parallel Particle Simulation Methods for Micro- and Mesoscales
2011JICS / GRS workshop on HPC
Seminar, AachenAachen, 9 Mar 20112011-03-09 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
EESI-Report on Workgroup 3.3: Fundamental Sciences
2011EESI coordination meeting
Seminar, Bologna, ItalyBologna, Italy, 9 Feb 20112011-02-09 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Jülich Supercomputing Centre and the ANR-SPUTNIK
2011SPUTNIK project meeting
Seminar, Paris, FranceParis, France, 20 Jan 20112011-01-20 BibTeX | EndNote: XML, Text | RIS

Journal Article Sutmann, G.FZJ*
CECAM - Jülich Summer School on Fast Methods for Long-Range Interactions in Complex Systems
Innovatives Supercomputing in Deutschland: inSiDE 9(2), 84 (2011)2011 Files Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Halver, R.FZJ*
ScaFaCoS Library
2011CECAM Sommerschule 2011
Seminar, JülichJülich, 12 Sep 20112011-09-12 BibTeX | EndNote: XML, Text | RIS

Book Sutmann, G. (Editor)FZJ* ; Gibbon, P. (Editor)FZJ* ; Lippert, T. (Editor)FZJ*
Fast Methods for Long-Range Interactions in Complex Systems
Jülich : Forschungszentrum Jülich Gmbh Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich. IAS Series 6, (2011)2011 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Sutmann, G.FZJ*
Jülich established as CECAM Node
Innovatives Supercomputing in Deutschland: inSiDE 9(1), 13 (2011)2011 Files Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Talk (non conference) (Invited) Müller, T.FZJ*
Recent Advances in the COLUMBUS Quantum Chemistry Package
2011Theoretisch-Chemisches Seminar, Universität Bochum
Seminar, BochumBochum, 18 May 20112011-05-18 BibTeX | EndNote: XML, Text | RIS

Journal Article Lischka, H. ; Müller, T.FZJ* ; Szalay, P. G. ; Shavitt, I. ; Pitzer, R. M. ; Shepard, R.
Columbus - a program system for advanced multireference theory calculations
Wiley Interdisciplinary Reviews: Computational Molecular Science 1, 191 - 199 (2011) [10.1002/wcms.25]2011 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Halver, R.FZJ*
ScaFaCoS Interface
2011ScaFaCoS project meeting
Seminar, JülichJülich, 19 May 20112011-05-19 BibTeX | EndNote: XML, Text | RIS

Journal Article Sutmann, G.FZJ*
Fast Methods for Long-Range Interactions in Complex Systems
Physik-Journal 10, 62 (2011)2011 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Schiller, A.FZJ* ; Sutmann, G.FZJ* ; Martinell, L. ; Bellens, P. ; Badia, R.
Multiparticle Collision Dynamics on the Cell Broadband Engine using CellSs
2011CCP 95, Proceedings of the Second International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, ed./: P. Iványi, B.H.V. Topping, Civil-Comp Press, Stirlingshire, UK, 2011. - Paper 69 [10.4203/ccp.95.69] BibTeX | EndNote: XML, Text | RIS

Poster Huang, C.-C.FZJ* ; Chatterji, A.FZJ* ; Sutmann, G.FZJ* ; Gompper, G.FZJ* ; Winkler, R. G.FZJ*
Cell-level canonical sampling by velocity scaling for multiparticle collision dynamics simulations
2011Workshop on Mesoscale Hydrodynamic Simulation of Non-Equilibrium and Driven Soft-Matter Systems
Seminar, JülichJülich, 9 May 20112011-05-09 BibTeX | EndNote: XML, Text | RIS

Poster Huang, C.-C.FZJ* ; Sutmann, G.FZJ* ; Singh, S. P.FZJ* ; Gompper, G.FZJ* ; Winkler, R. G.FZJ*
Polymer and Colloid Solutions in Shear Flow
2011Gründungskolloquium für das Institute of Complex Systems (ICS)
Seminar, JülichJülich, 3 May 20112011-05-03 BibTeX | EndNote: XML, Text | RIS

Journal Article Huang, C.-C.FZJ* ; Sutmann, G.FZJ* ; Gompper, G.FZJ* ; Winkler, R. G.FZJ*
Tumbling of polymers in semidilute solution under shear flow
epl 93, 54004 (2011) [10.1209/0295-5075/93/54004]2011 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Sutmann, G.FZJ*
Classical Particle Simulations
2011Fast Methods for Long-Range Interactions in Complex Systems, ed.; / G. Sutmann, P. Gibbon, T. Lippert, Summer School, 6-10 September 2010, Jülich, Schriften des Forschungszentrums Jülich. - IAS Series, Volume 6, 2011. - 978-3-89336-714-6. - S. 1 - 38 BibTeX | EndNote: XML, Text | RIS

Journal Article Hijar, H.FZJ* ; Sutmann, G.FZJ*
Hydrodynamic fluctuations in thermostatted multiparticle collision dynamics
Physical review / E 83(4), 046708 (2011) [10.1103/PhysRevE.83.046708]2011 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Freche, J.FZJ* ; Frings, W.FZJ* ; Sutmann, G.FZJ*
High Throughput Parallel-I/O using SIONlib for Mesoscopic Particle Dynamics Simulations on Massively Parallel Computers
2010Parallel Computing: From Multicores and GPU's to Petascale, / ed.: B. Chapman, F. Desprez, G.R. Joubert, A. Lichnewsky, F. Peters and T. Priol, Amsterdam, IOS Press, 2010. Advances in Parallel Computing Volume 19. - 978-1-60750-529-7. - S. 371 - 378 [10.3233/978-1-60750-530-3-371] BibTeX | EndNote: XML, Text | RIS

Journal Article Eckert-Maksic, M. ; Vazdar, M. ; Ruckenbauer, M. ; Barbatti, M. ; Müller, T.FZJ* ; Lischka, H.
Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method
Physical Chemistry Chemical Physics 12, 12719 - 12726 (2010) [10.1039/c0cp00174k]2010 BibTeX | EndNote: XML, Text | RIS

Journal Article Ruckenbauer, M. ; Barbatti, M. ; Sellner, B. ; Müller, T.FZJ* ; Lischka, H.
Azomethane: Nonadiabatic Photodynamical Simulations in Solution
The journal of physical chemistry <Washington, DC> / A 114, 12585 - 12590 (2010) [10.1021/jp108844g]2010 BibTeX | EndNote: XML, Text | RIS

Journal Article Sutmann, G.FZJ*
Summer School on Fast Methods for Long-Range Interactions in Complex Systems
Innovatives Supercomputing in Deutschland: inSiDE 8(2), 64 (2010)2010 Files Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Fast Methods for Electrostatic Problems in Particle Simulations
2010STFC Workshop on Algorithms and Architectures for Molecular Simulations
Seminar, Daresbury, UKDaresbury, UK, 2 Dec 20102010-12-02 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
ScaFaCoS - A Scalable Library for Fast Coulomb Solvers
2010BMBF Status Report Meeting
Seminar, BerlinBerlin, 23 Nov 20102010-11-23 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Sutmann, G.FZJ*
The Simulation Laboratory Molecular Systems
2010Supercomputing Conference 2010
Seminar, New Orleans, USANew Orleans, USA, 14 Nov 20102010-11-14 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
EESI Workgroup 3.3 - Fundamental Sciences
2010EESI Workshop
Seminar, Amsterdam, NiederlandeAmsterdam, Niederlande, 8 Nov 20102010-11-08 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Sutmann, G.FZJ*
Simulating Complex Systems with MP^2 C: Hydrodynamics and Electrostatics
2010International Conference on Numerical Analysis and Applied Mathematics 2010 (ICNAAM)
Seminar, Rhodes, GreeceRhodes, Greece, 19 Sep 20102010-09-19 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Particle Based Mesoscopic Simulations of Fluids and Solutes
2010Workshop on Solvation in Complex Liquids: Bridging Length Scales by Theory and Experiment
Seminar, LeipzigLeipzig, 23 Jun 20102010-06-23 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Sutmann, G.FZJ*
Particle Based Hydrodynamics and Electrostatics coupled to MD on Massively Parallel Computers
2010CiHPC - Competence in High Performance Computing, HPC Status Conference of Gauss Alliance
Seminar, SchwetzingenSchwetzingen, 22 Jun 20102010-06-22 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Sutmann, G.FZJ*
ScaLMuS - Scalable Library of Local Methods for Long Range Interactions in Multiscale Simulations
2010CiHPC - Competence in High Performance Computing, HPC Status Conference of Gauss Alliance
Seminar, SchwetzingenSchwetzingen, 22 Jun 20102010-06-22 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Particle Simulations and Long Range Interactions
2010Simulation Laboratory Workshop
Seminar, JülichJülich, 9 Jun 20102010-06-09 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Materials Science and High Performance Computing: Challenges and Perspectives
2010Seminar at the Europeen Commission, Unit G3 - Industrial technologies - Materials
Seminar, Brüssel, BelgienBrüssel, Belgien, 16 Feb 20102010-02-16 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Efficient Methods for Micro- and Mesoscopic Time- and Length Scales in Classical Particle Simulations
2010Workshop on Solvation of Bioactive Compounds: Bridging Experiment, Computation and Experiment
Seminar, LeipzigLeipzig, 7 Jan 20102010-01-07 BibTeX | EndNote: XML, Text | RIS

Journal Article Huang, C. C.FZJ* ; Winkler, R. G.FZJ* ; Sutmann, G.FZJ* ; Gompper, G.FZJ*
Semidilute Polymer Solutions at Equilibrium and under Shear Flow
Macromolecules 43, 10107 - 10116 (2010) [10.1021/ma101836x]2010 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Müller, T.FZJ*
Parallel Computational Chemistry: ab-initio Methods
20101st Simulation Laboratory Porting Workshop
Seminar, JülichJülich, 9 Jun 20102010-06-09 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Fast Coulomb Solver
20101st Simulation Laboratory Porting Workshop
Seminar, JülichJülich, 9 Jun 20102010-06-09 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Sutmann, G.FZJ* ; Westphal, L.FZJ* ; Bolten, M.
Particle Based Simulations of Complex Systems with MP2C: Hydrodynamics and Electrostatics
2010ICNAAM 2010: International Conference of Numerical Analysis and Applied Mathematics 2010, AIP Conference Proceedings, Vol. 1281, Issue 1, 2010. - 978-0-7354-0834-0. - S. 1768 - 1772 [10.1063/1.3498216] BibTeX | EndNote: XML, Text | RIS

Poster Westphal, L.FZJ* ; Sutmann, G.FZJ*
Ewald Summation for the Rotne-Prager-Tensor: Error Analysis and Optimization
2010WE-Heraeus Summer School Fast Methods for Long-Range Interactions in Complex Systems
Seminar, JülichJülich, 6 Sep 20102010-09-06 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Schiller, A.FZJ* ; Sutmann, G.FZJ* ; Martinell, L. ; Bellens, P. ; Badia, R.
Particle Methods on Multicore Architectures: Experiences and Future Plans
2010ICNAAM 2010: International Conference of Numerical Analysis and Applied Mathematics 2010, AIP Conference Proceedings, Vol. 1281, Issue 1, 2010. - 978-0-7354-0834-0. - S. 1797 -1800 [10.1063/1.3498233] BibTeX | EndNote: XML, Text | RIS

Poster Schiller, A.FZJ* ; Sutmann, G.FZJ* ; Martinell, L. ; Bellens, P. ; Badia, R.
Multiparticle Collision Dynamics on Cell Broadband Engine Using CellSs
2010WE-Heraeus Summer School Fast Methods for Long-Range Interactions in Complex Systems
Seminar, JülichJülich, 6 Sep 20102010-09-06 BibTeX | EndNote: XML, Text | RIS

Poster Halver, R.FZJ* ; Sutmann, G.FZJ* ; Reißel, M.
Diffusion based adaptive load-balancing for domain decomposition in particle simulations
2010CCP 2010
Seminar, Trondheim, NorwegenTrondheim, Norwegen, 24 Jun 20102010-06-24 BibTeX | EndNote: XML, Text | RIS

Journal Article Nachtigallova, D. ; Zeleny, T. ; Ruckenbauer, M. ; Müller, T.FZJ* ; Barbatti, M. ; Hobza, P. ; Lischka, H.
Does Stacking Restrain the Photodynamics of Individual Nucleobases?
Journal of the American Chemical Society 132, 8261 - 8263 (2010) [10.1021/ja1029705]2010 BibTeX | EndNote: XML, Text | RIS

Journal Article Szymczak, J. J. ; Müller, T.FZJ* ; Lischka, H.
The effect of hydration on the photo-deactivation pathways of 4-aminopyrimidine
Chemical physics 375, 110 - 117 (2010) [10.1016/j.chemphys.2010.07.034]2010 BibTeX | EndNote: XML, Text | RIS

Journal Article Gomez-Carrasco, S. ; Müller, T.FZJ* ; Köppel, H.
Ab Initio Study of the VUV-Induced Multistate Photodynamics of Formaldehyde
The journal of physical chemistry <Washington, DC> / A 114, 11436 - 11449 (2010) [10.1021/jp106777z]2010 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Parallel Algorithms for Particle Simulations
2010WE-Heraeus Summer School 2010 "Fast Methods for Long-Range Interactions in Complex Systems
Seminar, JülichJülich, 6 Sep 20102010-09-06 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Particle Simulation Methods
2010WE-Heraeus Summer School 2010 "Fast Methods for Long-Range Interactions in Complex Systems
Seminar, JülichJülich, 6 Sep 20102010-09-06 BibTeX | EndNote: XML, Text | RIS

Journal Article Holka, F. ; Szalay, P. G. ; Müller, T.FZJ* ; Tyuterev, V. G.
Toward an Improved Ground State Potential Energy Surface of Ozone
The journal of physical chemistry <Washington, DC> / A 114, 9927 - 9935 (2010) [10.1021/jp104182q]2010 BibTeX | EndNote: XML, Text | RIS

Poster Schmidt, V. ; Lehnert, W.FZJ* ; Sutmann, G.FZJ* ; Müller, B. R. ; Manke, I. ; Banhardt, J. ; Quick, C.
3D Analyse, Modellierung, Simulation der Mikrostruktur und Transportprozesse in faserbasierten porösen Werkstoffen
2010BMBF Statusseminar Mathematik und Innovation in Industrie und Dienstleistung
Seminar, KaiserslauternKaiserslautern, 9 Jun 20102010-06-09 BibTeX | EndNote: XML, Text | RIS

Journal Article Ruckenbauer, M. ; Barbatti, M. ; Müller, T.FZJ* ; Lischka, H.
Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media
The journal of physical chemistry <Washington, DC> / A 114, 6757 - 6765 (2010) [10.1021/jp103101t]2010 BibTeX | EndNote: XML, Text | RIS

Journal Article de Jong, W. A. ; Bylaska, E. ; Govind, N. ; Janssen, C. L. ; Kowalski, K. ; Müller, T.FZJ* ; Nielsen, I. M. B. ; van Damm, J. J. ; Veryazov, V. ; Lindh, R.
Utilizing High Performance Computing for Chemistry: Parallel Computational Chemistry
Physical Chemistry Chemical Physics 12, 6896 - 6920 (2010) [10.1039/c002859b]2010 BibTeX | EndNote: XML, Text | RIS

Poster Schiller, A.FZJ* ; Sutmann, G.FZJ* ; Martinell, L. ; Badia, R.
Multiparticle Collision Dynamics on Cell Broadband Engine using CellSs
2010ASIM-Workshop - Trends in Computational Science and Engineering: Foundations of Modeling and Simulation
Seminar, JülichJülich, 3 Mar 20102010-03-03 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Halver, R.FZJ*
Adaptives Loadbalancing-Verfahren für Gebietszerlegung in der Molekulardynamik
2010JSC-internes Seminar
Seminar, JülichJülich, 24 Feb 20102010-02-24 BibTeX | EndNote: XML, Text | RIS

Master Thesis Halver, R. (Corresponding author)FZJ*
Adaptives Lastbalance-Verfahren für Gebietszerlegung in der Molekulardynamik
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Berichte des Forschungszentrums Jülich 4323, 78, VI p. (2010)2010 = Aachen, FH, Campus Jülich, Masterarbeit Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Mesoscopic Particle Dynamics coupled to Molecular Dynamics
2010JSC-Chernogolovka Video-Seminar
Seminar, JülichJülich, 27 Jan 20102010-01-27 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Schiller, A.FZJ* ; Sutmann, G.FZJ*
Mesoscopic Simulations of Hydrodynamic Interactions Using a Particle-Based Model on Cell Broadband Engine
2010Mitteilungen - Gesellschaft für Informatik e.V., Parallel-Algorithmen und -Rechnerstrukturen, Nr. 26, Dezember 2009, S. 17 - 26 Fulltext BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Sutmann, G.FZJ* ; Huang, C. C.FZJ* ; Winkler, R. G.FZJ* ; Gompper, G.FZJ*
Semidilute Polymer Systems under Shear Flow
2010NIC Symposium 2010, / ed.: G. Münster, D. Wolf, M. Kremer, Jülich, Forschungszentrum Jülich, IAS Series Vol. 3. - 978-3-89336-606-4. - S. 287 - 294 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Sutmann, G.FZJ* ; Frings, W.FZJ*
Extending scalability of MP2C to more than 250k compute core
2010Jülich Blue Gene/P Extreme Scaling Workshop 2009, / ed.: B. Mohr, W. Frings, Jülich, Jülich Supercomputing Centre, Technical Report FZJ-JSC-IB-2010-02, February 2010. - S. 21 - 26 BibTeX | EndNote: XML, Text | RIS

Journal Article Huang, C. C.FZJ* ; Chatterji, A.FZJ* ; Sutmann, G.FZJ* ; Gompper, G.FZJ* ; Winkler, R. G.FZJ*
Cell-level canonical sampling by velocity scaling for multiparticle collision dynamics simulations
Journal of computational physics 229, 168 - 177 (2010) [10.1016/j.jcp.2009.09.024]2010 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Sutmann, G.FZJ* ; Freche, J.FZJ* ; Frings, W.FZJ*
High Throughput Parallel-I/O using SIONlib for Mesoscopic Particle Dynamics Simulations on Massively Parallel Computers
2009International Confernece on Parallel Programming 2009 (ParCo 2009)
Seminar, Lyon, FranceLyon, France, 1 Sep 20092009-09-01 BibTeX | EndNote: XML, Text | RIS

Poster Müller, T.FZJ*
Large-Scale MR-AQCC: The Chromium Dimer Ground State Revisited
200945th Symposium on Theoretical Chemistry "Excited States: From Photophysics to Photobiology
Seminar, NeussNeuss, 8 Sep 20092009-09-08 BibTeX | EndNote: XML, Text | RIS

Poster Schiller, A.FZJ* ; Sutmann, G.FZJ*
Multiparticle Collision Dynamics on the Cell Broadband Engine
2009CCP5 Methods in Molecular Simulation Summer School 2009
Seminar, Sheffield, UKSheffield, UK, 5 Jul 20092009-07-05 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Schiller, A.FZJ* ; Sutmann, G.FZJ*
Teilchen-basierte Simulation mesoskopischer hydrodynamischer Prozesse auf dem Cell-Prozessor
200922. PARS-Workshop, GI/ITG-Fachgruppe Parallel-Algorithmen, -Rechnerstrukturen und -Systemsoftware (PARS)
Seminar, ParsbergParsberg, 4 Jun 20092009-06-04 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Fast Methods for Long-Range Interactions in Many-Particle Systems
2009Oberseminar Numerik / Wissenschaftliches Rechnen
Seminar, LeipzigLeipzig, 28 May 20092009-05-28 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Sutmann, G.FZJ*
Multi-Particle Collision Dynamics on Massively Parallel Computers
2009SciComp 2009
Seminar, Barcelona, SpainBarcelona, Spain, 18 May 20092009-05-18 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Sutmann, G.FZJ*
Multi-Particle Collision Dynamics on Massively Parallel Computers
2009Workshop on Multiscale Simulations
Seminar, Espoo, FinnlandEspoo, Finnland, 27 Jan 20092009-01-27 BibTeX | EndNote: XML, Text | RIS

Poster Westphal, L.FZJ* ; Sutmann, G.FZJ*
Ewald-Summation for the Rotne-Prager Tensor: Error Analysis and Parameter Optimisation
2009Multiscale Simulation Methods in Molecular Sciences - Winter School 2009
Seminar, JülichJülich, 2 Mar 20092009-03-02 BibTeX | EndNote: XML, Text | RIS

Poster Sutmann, G.FZJ* ; Winkler, R. G.FZJ* ; Gompper, G.FZJ*
Multiparticle collision dynamics coupled to molecular dynamics on massively parallel computers
2009Multiscale Simulation Methods in Molecular Sciences - Winter School 2009
Seminar, JülichJülich, 2 Mar 20092009-03-02 BibTeX | EndNote: XML, Text | RIS

Journal Article Calandrini, V. ; Sutmann, G.FZJ* ; Deriu, A. ; Kneller, G. R.
Rigid molecule approximation in memory function-based models for molecular liquids: Application to liquid water
Zeitschrift für Physikalische Chemie 223, 957 - 978 (2009) [10.1524/zpch.2009.6063]2009 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Frings, W.FZJ* ; Sutmann, G.FZJ*
SION und NOIS(E) - zwei Seiten der Skalierbarkeit
2009JSC-Jahresabschlusskolloquium
Seminar, JülichJülich, 17 Dec 20092009-12-17 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Gutheil, I.FZJ* ; Homberg, W.FZJ* ; Meinke, J.FZJ* ; Schiller, A.FZJ* ; Schubert, L.FZJ* ; Sutmann, G.FZJ*
Cell Software Activities at Forschungszentrum Jülich GmbH
20098th International Conference on Parallel Processing & Applied Mathematics
Seminar, Wroclaw, PolandWroclaw, Poland, 15 Sep 20092009-09-15 BibTeX | EndNote: XML, Text | RIS

Poster Schiller, A.FZJ* ; Sutmann, G.FZJ*
A Parallel 2-Dimensional Wavelet Transform on the Cell/BE
2009Multiscale Simulation Methods in Molecular Sciences - Winter School 2009
Seminar, JülichJülich, 2 Mar 20092009-03-02 BibTeX | EndNote: XML, Text | RIS

Journal Article Müller, T.FZJ*
Large-Scale Parallel Multireference-Averaged Quadratic Coupled Cluster: The Ground State of the Chromium Dimer Revisited
The journal of physical chemistry <Washington, DC> / A 113, 12729 - 12740 (2009) [10.1021/jp905254u]2009 BibTeX | EndNote: XML, Text | RIS

Journal Article Müller, T.FZJ*
Kein Mangel an Rechenzeit
Nachrichten aus der Chemie 57, 663 - 666 (2009) [10.1002/nadc.200966342]2009 BibTeX | EndNote: XML, Text | RIS

Journal Article Sutmann, G.FZJ*
ScaFaCoS - when Long Range Goes Parallel
Innovatives Supercomputing in Deutschland: inSiDE 7(1), 58 - 59 (2009)2009 Fulltext BibTeX | EndNote: XML, Text | RIS

Poster Sutmann, G.FZJ* ; Winkler, R. G.FZJ* ; Gompper, G.FZJ*
Multiparticle collision dynamics coupled to molecular dynamics on massively parallel computers
2009MESOSOFT 2009 Workshop on Mesoscale Simulations of Soft Matter Out of Equilibrium
Seminar, JülichJülich, 18 Mar 20092009-03-18 BibTeX | EndNote: XML, Text | RIS

Contribution to a book Sutmann, G.FZJ*
Molecular Dynamics - Extending the Scale from Microscopic to Mesoscopic
2009NIC Series Volume 42 : Multiscale Simulation Methods in Molecular Sciences, Lecture Notes, Johannes Grotendorst, Norbert Attig, Stefan Blügel, Dominik Marx, chapter 1, p. 1-49, Jülich : John von Neumann Institute for Computing, 2009. ISBN: 978-3-9810843-8-2 Jülich : John von Neumann Institute for Computing, NIC series 42, 1-49 (2009)2009 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Molecular Dynamics - Extending the Scale from Microscopic to Mesoscopic
2009Multiscale Simulation Methods in Molecular Sciences - Winter School 2009
Seminar, JülichJülich, 2 Mar 20092009-03-02 BibTeX | EndNote: XML, Text | RIS

Contribution to a book Schiller, A.FZJ* ; Sutmann, G.FZJ*
Parallel 2d-Wavelet Transform on the Cell/B.E. for Fast Calculation of Coulomb Potentials
2008NIC Series Volume 40 : From Computational Biophysics to Systems Biology (CBSB08), Ulrich H. E. Hansmann, Jan H. Meinke, Sandipan Mohanty, Walter Nadler, Olav Zimmermann (Editors), chapter 91, p. 385-388, Jülich : John von Neumann Institute for Computing, 2008. ISBN: 978-3-9810843-6-8 Jülich : John von Neumann Institute for Computing, NIC series 40, 385-388 (2008)2008 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation Yang, L.FZJ* ; Schiller, A.FZJ* ; Sutmann, G.FZJ* ; Wylie, B.FZJ* ; Altenfeld, R.FZJ* ; Wolf, F.FZJ*
Jacobi solver and triple-matrix-multiply on Cell/B.E.
2008Minisymposium on Cell BE Technologies : Algorithms, Programming Models and Environments, Performance Analysis and Applications im Rahmen der PARA 2008
Seminar, Trondheim, NorwegenTrondheim, Norwegen, 13 May 20082008-05-13 BibTeX | EndNote: XML, Text | RIS

Poster Schiller, A.FZJ* ; Sutmann, G.FZJ*
Parallel 2d-Wavelet Transform on the Cell/B.E. for fast Calculation of Coulomb Potentials
2008From Computational Biophysics to Systems Biology 2008
Seminar, JülichJülich, 19 May 20082008-05-19 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Sutmann, G.FZJ* ; Janoschek, F.
Communication and Load Balancing of Force-Decomposition Algorithms for Parallel Molecular Dynamics
2008Parallel Computing : Architectures, Algorithms and Applications / ed.: C. Bischof, M. Bücker, P. Gibbon, G. Joubert, T. Lippert, B. Mohr, F. Peters. - Amsterdam, IOS Press, 2008. - 978-1-58603-796-3. - S. 45 - 52 BibTeX | EndNote: XML, Text | RIS

Book Schneeweiß, F. H. A.FZJ* ; Turtoi, A.FZJ* ; Pomplun, E.FZJ* ; Sutmann, G.FZJ*
Untersuchungen der Auger-Emitter abhängigen biologischen Wirksamkeit zur Ermittlung des Strahlungs-Wichtungsfaktors für Auger-Elektronen
Bonn : Bundesministerium für Umwelt, Naturschutz und Reaktorsicherheit, Schriftenreihe Reaktorsicherheit und Strahlenschutz (2008)2008 Fulltext BibTeX | EndNote: XML, Text | RIS

Journal Article Kneller, G. R. ; Hinsen, K. ; Sutmann, G.FZJ* ; Calandrini, V.
Scaling laws and memory effects in the dynamics of liquids and proteins
Physics of particles and nuclei letters 5, 189 - 195 (2008) [10.1134/S1547477108030114]2008 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Schiller, A.FZJ* ; Sutmann, G.FZJ* ; Yang, L.
A Fast Wavelet Based Implementation to Calculate Coulomb Potentials on the Cell/B.E.
2008High Performance Computing and Communications 2008 : HPCC '08 ; 10th IEEE International Conference on High Performance Computing and Communications. - IEEE, 2008. - 978-0-7695-3352-0. - S. 162 - 168 [10.1109/HPCC.2008.9] BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Simulation Laboratories @ JSC Jülich
2008EU Discussion Meeting at the European Commission
Seminar, Brussels, BelgiumBrussels, Belgium, 12 Dec 20082008-12-12 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
The Power of Supercomputing and Simulation Science @ Jülich
2008EU Discussion Meeting at the Helmholtz Office
Seminar, Brussels, BelgiumBrussels, Belgium, 21 Nov 20082008-11-21 BibTeX | EndNote: XML, Text | RIS

Journal Article Hijar, H.FZJ* ; Sutmann, G.FZJ*
Monte Carlo estimates of interfacial tension in the two-dimensional Ising model from non-equilibrium methods
Journal of statistical mechanics: theory and experiment P07012 (2008) [10.1088/1742-5468/2008/07/P07012]2008 BibTeX | EndNote: XML, Text | RIS

Journal Article Hijar, H.FZJ* ; Quintana, J. ; Sutmann, G.FZJ*
Probability distributions of Hamiltonian changes in linear magnetic systems under discontinuous perturbations
Journal of statistical mechanics: theory and experiment P05009 (2008) [10.1088/1742-5468/2008/05/P05009]2008 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Schiller, A.FZJ* ; Sutmann, G.FZJ* ; Yang, L.
A Fast Wavelet Based Implementation to Calculate Coulomb Potentials on the Cell/B.E.
200810th IEEE International Conference on High Performance Computing and Communications 2008 (HPCC 2008)
Seminar, Dalian, ChinaDalian, China, 25 Sep 20082008-09-25 BibTeX | EndNote: XML, Text | RIS

Journal Article Shepard, R. ; Kedziora, G. ; Lischka, H. ; Shavitt, I. ; Müller, T.FZJ* ; Szalay, P. G. ; Kallay, M. ; Seth, M.
The Accuracy of Molecular Bond Lengths Computed by Multireference Electronic Structure Methods
Chemical physics 349, (2008) [10.1016/j.chemphys.2008.03.009]2008 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Sutmann, G.FZJ*
Parallel Molecular Dynamics Simulations
2007JULI Project - Final Report / ed.: U. Detert, A. Thomasch, N. Eicker, J. Broughton. - Jülich, Forschungszentrum, Zentralinstitut für Angewandte Mathematik, 2007. - (FZJ-ZAM-IB-2007-05). - S. 26 - 28 BibTeX | EndNote: XML, Text | RIS

Poster Sutmann, G.FZJ* ; Hijar, H. ; Quintana, J.
Non-Equilibrium Work Theorems in a Magnetic System under Abrubt Variations of an External Field
200723. IUPAP International Conference on Statistical Physics
Seminar, GenuaGenua, 9 Jul 20072007-07-09 BibTeX | EndNote: XML, Text | RIS

Poster Sutmann, G.FZJ* ; Hijar, H. ; Quintana, J.
Free Energy Differences of the Ising Model calculated from Non-Equilibrium Simulations
200723. IUPAP International Conference of Statistical Physics
Seminar, GenuaGenua, 9 Jul 20072007-07-09 BibTeX | EndNote: XML, Text | RIS

Poster Sutmann, G.FZJ* ; Janoschek, F.
A Load-Balanced Force-Domain Decomposition Method for Parallel Molecular Dynamics Simulations
2007From Computational Biophysics to Systems Biology 2007
Seminar, JülichJülich, 2 May 20072007-05-02 BibTeX | EndNote: XML, Text | RIS

Contribution to a book Sutmann, G.FZJ* ; Janoschek, F.
Communication and Load Balancing of Force-Decomposition Algorithms for Parallel Molecular Dynamics
2007NIC Series Volume 38: Parallel Computing: Architectures, Algorithms and Applications, Proceedings, ParCo 2007 Conference 4. - 7. September 2007, C. Bischof, M. Bücker, P. Gibbon, G.R. Joubert, T. Lippert, B. Mohr, F. Peters (Eds.), chapter 5, p. 45-52, Jülich : John von Neumann Institute for Computing, 2007. ISBN: 978-3-9810843-4-4 Jülich : John von Neumann Institute for Computing, NIC series 38, 45-52 (2007)2007 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Poster Sutmann, G.FZJ*
Parallel Two-Dimensional Wavelet Transform
2007SIAM Conference on Computational Science and Engineering
Seminar, Costa MesaCosta Mesa, 19 Feb 20072007-02-19 BibTeX | EndNote: XML, Text | RIS

Poster Sutmann, G.FZJ* ; Janoschek, F.
Efficient and Load-Balanced Force-Decomposition Method for Parallel Molecular Dynamics
2007SIAM Conference on Computational Science and Engineering
Seminar, Costa MesaCosta Mesa, 19 Feb 20072007-02-19 BibTeX | EndNote: XML, Text | RIS

Journal Article Tarasenko, A. ; Jastrabik, L. ; Müller, T.FZJ*
Surface diffusion of particles adsorbed on an inhomogeneous lattice with two non-equivalent sites
Surface science 601, 4001 - 4004 (2007) [10.1016/j.susc.2007.04.030]2007 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Sutmann, G.FZJ* ; Janoschek, F.
Communication and Load Balancing of Force-Decomposition Algorithms for Parallel Molecular Dynamics
2007Parallel Computing 2007 (ParCo 2007)
Seminar, JülichJülich, 4 Sep 20072007-09-04 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Sutmann, G.FZJ* ; Janoschek, F.
Communication and Load Balancing of Force-Decomposition Algorithms for Parallel Molecular Dynamics
2007Parallel Computing : Architectures, Algorithms and Applications ; Book of Abstracts of the International Conference ParCo 2007 / ed.: G. R. Joubert, C. Bischof, F. J. Peters, T. Lippert, M. Bücker, P. Gibbon, B. Mohr. - Jülich, FZJ, John von Neumann Institute for Computing, 2007. - (NIC series ; 37). - 978-3-9810843-3-7. - S. 18 BibTeX | EndNote: XML, Text | RIS

Contribution to a book Sutmann, G.FZJ* ; Janoschek, F.
A Load Balanced Force-Domain Decomposition Algorithm for Parallel Molecular Dynamics Simulations
2007NIC Series Volume 36: From Computational Biophysics to Systems Biology (CBSB07), Ulrich H. E. Hansmann, Jan Meinke, Sandipan Mohanty, Olav Zimmermann (Editors), chapter 60, p. 279-282, Jülich : John von Neumann Institute for Computing, 2007. ISBN: 978-3-9810843-2-0 Jülich : John von Neumann Institute for Computing, NIC series 36, 279-282 (2007)2007 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Hijar, H. ; Quintana, J. ; Sutmann, G.FZJ*
Non-equilibrium work theorems for the two-dimensional Ising model
Journal of statistical mechanics: theory and experiment 2007, P04010 (2007) [10.1088/1742-5468/2007/04/P04010]2007 BibTeX | EndNote: XML, Text | RIS

Journal Article Tarasenko, A. ; Jastrabik, L. ; Müller, T.FZJ*
Modeling diffusion on heterogeneous lattices: Derivation of general analytical expressions and verification for a two-dimensional square lattice
Physical review / B 75(8), 085401 (2007) [10.1103/PhysRevB.75.085401]2007 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Cernusak, I. ; Dallos, M. ; Lischka, H. ; Müller, T.FZJ* ; Uhlar, M.
On the ground and some low-lying excited states of ScB: A multiconfigurational study
The journal of chemical physics 126, 214311 (2007) [10.1063/1.2741522]2007 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Sutmann, G.FZJ*
Compact Finite Difference Schemes of Sixth Order for the Helmholtz Equation
Journal of Computational and Applied Mathematics 203, 15 - 31 (2007) [10.1016/j.cam.2006.03.008]2007 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Chihaia, V. ; Sutmann, G.FZJ* ; Lee, C.-S. ; Suh, S.-H.
Divergence-Free Description of Molecular Rotation in Cartesian Coordinates: The Axis-Rotation Formula and some of its Applications to Computational Chemistry
Revue roumaine de chimie 52, (2007)2007 BibTeX | EndNote: XML, Text | RIS

Journal Article Bolten, M.FZJ* ; Sutmann, G.FZJ*
NFFT based extension of a particle simulation method using multigrid
Proceedings in applied mathematics and mechanics 7, 2140005 - 2140006 (2007) [10.1002/pamm.200700223]2007 BibTeX | EndNote: XML, Text | RIS

Poster Tarasenko, A. ; Jastrabik, L. ; Müller, T.FZJ*
Surface diffusion of particles adsorbed on an inhomogeneous lattice with two non-equivalent sites
200624th European Conference on Surface Science
Seminar, Paris, FranceParis, France, 4 Sep 20062006-09-04 BibTeX | EndNote: XML, Text | RIS

Journal Article Tarasenko, N. ; Jastrabik, L. ; Müller, T.FZJ* ; Tarasenko, A.
Atom diffusion in a simple cubic lattice: Real-space renormalization group and Monte Carlo calculations
Physical review / B 73(24), 245419 (2006) [10.1103/PhysRevB.73.245419]2006 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Maksic, Z. B. ; Baric, D. ; Müller, T.FZJ*
Clar's sextet rule is a consequence of the sigma-electron framework
The journal of physical chemistry <Washington, DC> / A 110, 10135 - 10147 (2006) [10.1021/jp062917b]2006 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Müller, T.FZJ*
The Scientific Side of Super-Computing, Topic 2: Computational Science, Algorithms and Architectures
2006Kooperation zwischen FZJ und der Schlesischen Universität : Meeting
Seminar, JülichJülich, 18 Aug 20062006-08-18 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Müller, T.FZJ*
The Scientific Side of Super-Computing, Topic 2: Computational Science, Algorithms and Architectures
2006Programmorientierte Förderung "Wissenschaftliches Rechnen" : Beiratssitzung
Seminar, JülichJülich, 6 Jun 20062006-06-06 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Müller, T.FZJ*
A Survey on Computational Science Activities at NIC
2006SKF : Meeting
Seminar, Nieuwegein, NetherlandsNieuwegein, Netherlands, 7 Feb 20062006-02-07 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Müller, T.FZJ*
Grid Computing and Quantum Chemistry: Infrastructure and Experience at FZJ
2006Workgroup Meeting PhotoDyn : Cost Action D37
Seminar, WienWien, 16 Dec 20062006-12-16 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Müller, T.FZJ*
Parallelization Techniques in Quantum Chemistry
20063rd Thai Summer School of Computational Quantum Chemistry
Seminar, Bang Saen, ThailandBang Saen, Thailand, 2 Apr 20062006-04-02 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Müller, T.FZJ*
Calculations of Excited States
20063rd Thai Summer School of Computational Quantum Chemistry
Seminar, Bang Saen, ThailandBang Saen, Thailand, 2 Apr 20062006-04-02 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Sutmann, G.FZJ*
Fast Wavelet Method for Calculation of Coulomb Energies in Particle Systems
2006HASSIP 06 Workshop on Multiscale Methods, Sparse Decompositions and Parsimonious Statistics
Seminar, MünchenMünchen, 11 Sep 20062006-09-11 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Sutmann, G.FZJ*
Fast Wavelet Method for Long Range Interactions in Particle Systems
2006International Congress on Computational and Applied Mathematics (ICCAM)
Seminar, Brüssel, BelgienBrüssel, Belgien, 10 Jul 20062006-07-10 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Fast methods for calculating long range interactions in many-body systems
2006UNAM : Institute of Physics ; Seminar in Complex Systems and Statistical Physics
Seminar, Mexico-City, MexicoMexico-City, Mexico, 4 May 20062006-05-04 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Molecular Dynamics - Method and Applications
2006SKF European Research Centre : Industrial Seminar
Seminar, Nieuwegein, NetherlandsNieuwegein, Netherlands, 7 Feb 20062006-02-07 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Sutmann, G.FZJ* ; Bolten, M.FZJ* ; Wädow, S.FZJ*
Fast wavelet method for long range interactions in particle systems
2006International Congress on Computational and Applied Mathematics 2006
Seminar, Leuven, BelgienLeuven, Belgien, 10 Jul 20062006-07-10 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Bolten, M.FZJ* ; Sutmann, G.FZJ*
Multigrid-based method for the calculation of long-ranged interactions in systems with open boundary conditions
2006International Congress on Computational and Applied Mathematics 2006
Seminar, Leuven, BelgienLeuven, Belgien, 10 Jul 20062006-07-10 BibTeX | EndNote: XML, Text | RIS

Poster Suh, S.-H. ; Lee, C.-S. ; Chihaia, V. ; Sutmann, G.FZJ*
Divergence-free description of molecular rotation in Cartesian coordinates: The axis-rotation formula and some of its application to Computational Chemistry
20063rd Humboldt Conference on Computational Chemistry
Seminar, Varna, BulgariaVarna, Bulgaria, 24 Jun 20062006-06-24 BibTeX | EndNote: XML, Text | RIS

Poster Bolten, M.FZJ* ; Sutmann, G.FZJ*
A highly accurate and optimal method to calculate long-range interactions
2006ASIM Workshop on Foundations and Methods of Modeling and Simulation
Seminar, Garching, GermanyGarching, Germany, 22 Feb 20062006-02-22 BibTeX | EndNote: XML, Text | RIS

Poster Sutmann, G.FZJ* ; Wädow, S.FZJ*
Wavelet-based fast summation of long-range interactions in molecular systems
2006Computational Nanoscience: Do it Yourself!
Seminar, JülichJülich, 14 Feb 20062006-02-14 BibTeX | EndNote: XML, Text | RIS

Contribution to a book Bolten, M.FZJ* ; Sutmann, G.FZJ*
A Highly Accurate and Optimal Method to Calculate Long Range Interactions
2006NIC Series Volume 34 : NIC Workshop: From Computational Biophysics to Systems Biology 2006, Ulrich H.E. Hansmann, Jan Meinke, Sandipan Mohanty, Olav Zimmermann (Editors), chapter 40, Jülich : John von Neumann Institute for Computing, pp. 189-192. ISBN: ISBN
Seminar, JülichJülich, 14 Feb 20062006-02-14 Jülich : John von Neumann Institute for Computing, NIC series 34, 224 p. (2006)2006 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Poster Bolten, M.FZJ* ; Sutmann, G.FZJ*
A Highly Accurate and Optimal Method to Calculate Long Range Interactions
2006From Computational Biophysics to Systems Biology
Seminar, JülichJülich, 6 Jun 20062006-06-06 BibTeX | EndNote: XML, Text | RIS

Poster Sutmann, G.FZJ* ; Wädow, S.FZJ*
A Fast Wavelet Based Evaluation of Coulomb Potentials in Molecular Systems
2006From Computational Biophysics to Systems Biology
Seminar, JülichJülich, 6 Jun 20062006-06-06 BibTeX | EndNote: XML, Text | RIS

Contribution to a book Sutmann, G.FZJ* ; Wädow, S.FZJ*
A Fast Wavelet Based Evaluation of Coulomb Potentials in Molecular Systems
2006NIC Series Volume 34 : NIC Workshop: From Computational Biophysics to Systems Biology 2006, Ulrich H.E. Hansmann, Jan Meinke, Sandipan Mohanty, Olav Zimmermann (Editors), chapter 39, Jülich : John von Neumann Institute for Computing, pp. 185-188. ISBN: 3-9810843-0-6 Jülich : John von Neumann Institute for Computing, NIC series 34, 224 p. (2006)2006 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Bolten, M.FZJ* ; Sutmann, G.FZJ*
A High Accurate and Optimal Method to Calculate Long Range Interactions
2006From Computational Biophysics to Systems Biology 2006 / ed.: U. H. E. Hansmann, J. Meinke, S. Mohanty, O. Zimmermann. - Jülich, John von Neumann Institut für Computing, 2006. - (NIC-series ; 34). - 3-9810843-0-6, 978-3-9810843-0-6. - S. 189 - 192 BibTeX | EndNote: XML, Text | RIS

Journal Article Calandrini, V. ; Sutmann, G.FZJ* ; Deriu, A. ; Kneller, G.
Role of effective atomic masses in memory function-based models for liquids: A simulation study of liquid water
The journal of chemical physics 125, 236102 (2006) [10.1063/1.2403877]2006 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Molecular Dynamics - Vision and Reality
2006Computational Nanoscience: Do It Yourself!" : NIC Winter School 2006
Seminar, JülichJülich, 16 Feb 20062006-02-16 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Müller, T.FZJ*
Basis Sets, Accuracy, and Calibration in Quantum Chemistry
2006Computational Nanoscience: Do It Yourself!" : NIC Winter School 2006
Seminar, JülichJülich, 16 Feb 20062006-02-16 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Müller, T.FZJ*
Modern Electron Correlation Methods in Quantum Chemistry
2006Computational Condensed Matter Physics" : 37th Spring School ; Forschungszentrum Jülich
Seminar, JülichJülich, 13 Mar 20062006-03-13 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Müller, T.FZJ*
Modern Electron Correlation Methods in Quantum Chemistry
2006Computational Condensed Matter Physics : Lecture Manuscripts of the 37th Spring School of the Institute of Solid State Research ; this spring school was organized by the Institute of Solid State Research in the Forschungszentrum Jülich on March 6 -17, 2006 / ed.: S. Blügel, G. Gompper, E. Koch, H. Müller-Krumbhaar, R. Spatschek, R. G. Winkler. - Jülich, 2006. - (Schriften des Forschungszentrums Jülich . Reihe Materie und Material / Matter and Material ; 32). - 3-89336-430-7. - S. A10.1 - A10.15 BibTeX | EndNote: XML, Text | RIS

Journal Article Sutmann, G.FZJ* ; Stegailov, V.
Optimization of neighbor list techniques in liquid matter simulations
Journal of molecular liquids 125, (2006) [10.1016/j.molliq.2005.11.029]2006 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a book Sutmann, G.FZJ*
Molecular Dynamics - Vision and Reality
2006NIC Series Volume 31 : Computational Nanoscience: Do It Yourself!Lecture Notes, Johannes Grotendorst, Stefan Blügel, Dominik Marx, chapter 7, p. 159-194, Jülich : John von Neumann Institute for Computing, 2006. ISBN: 3-00-017350-1 Jülich : John von Neumann Institute for Computing, NIC series 31, 159-194 (2006)2006 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a book Müller, T.FZJ*
Basis Sets, Accuracy, and Calibration in Quantum Chemistry
2006NIC Series Volume 31 : Computational Nanoscience: Do It Yourself!Lecture Notes, Johannes Grotendorst, Stefan Blügel, Dominik Marx, chapter 2, p. 19-43, Jülich : John von Neumann Institute for Computing, 2006. ISBN: 3-00-017350-1 Jülich : John von Neumann Institute for Computing, NIC series 31, 19-43 (2006)2006 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Sutmann, G.FZJ* ; Steffen, B.FZJ*
High-order compact solvers for the three-dimensional Poisson equation
Journal of Computational and Applied Mathematics 187, 142 - 170 (2006) [10.1016/j.cam.2005.03.041]2006 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Peón, J. ; Saucedo-Zugazagoitia, J. ; Pucheta-Mendez, F. ; Perusquía, R. A. ; Sutmann, G.FZJ* ; Quintana-H, J.
Two-dimensional chiral model for liquid crystals, bent hard needles: a Monte Carlo simulation
The journal of chemical physics 125, 104908 (2006) [10.1063/1.2338313]2006 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Baric, D. ; Kovacevic, B. ; Maksic, Z. B. ; Müller, T.FZJ*
A Novel Approach in Analyzing Aromaticity by Homo- and Isostructural Reactions: An ab Initio Study of Fluorobenzenes
The journal of physical chemistry <Washington, DC> / A 109, 10594 (2005) [10.1021/jp0532871]2005 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Poster Sutmann, G.FZJ* ; Steffen, B.FZJ*
An O(N) particle-particle particle-multigrid method for calculating long-range interactions in molecular simulations
2005Workshop on Fast Algorithms for Long-Range Interactions
Seminar, JülichJülich, 7 Apr 20052005-04-07 BibTeX | EndNote: XML, Text | RIS

Journal Article Sutmann, G.FZJ* ; Steffen, B.
A particle-particle particle-multigrid algorithm for long range interactions in molecular systems
Computer physics communications 169, 343 - 346 (2005) [10.1016/j.cpc.2005.03.077]2005 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation Sutmann, G.FZJ*
An O(N) particle-particle particle-multigrid method for calculating long-range interactions in molecular simulations
2005Mainz Material Simulation Days (MMSD) 2005 : Max Planck Institute for Polymer Research
Seminar, Mainz, GermanyMainz, Germany, 8 Jun 20052005-06-08 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Collective Effects in Hydrogen-Bonded Liquids: Insights from Computer Simulations
2005Insitute for Applied Mathematics and Systems (IIMAS) : Seminar in Applied Mathematics ; UNAM
Seminar, Mexico City, MexicoMexico City, Mexico, 31 Aug 20052005-08-31 BibTeX | EndNote: XML, Text | RIS

Poster Wädow, S.FZJ* ; Sutmann, G.FZJ*
A Particle-Wavelet-Mesh method for Coulomb Interactions
2005Mainz Material Simulation Days (MMSD) 2005 : Max-Planck-Institute for Polymer Research
Seminar, MainzMainz, 8 Jun 20052005-06-08 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Computational Science and Methods
2005Vortragsveranstaltung im Rahmen des NIC-Seminars
Seminar, JülichJülich, 6 Dec 20052005-12-06 BibTeX | EndNote: XML, Text | RIS

Poster Sierka, M. ; Döbler, J. ; Müller, T.FZJ* ; Sauer, J.
Structure and Properties of Nano-Structured Vanadium(V)Oxide
2005Computational Tools for Molecules, Clusters and Nanostructures
Seminar, KarlsruheKarlsruhe, 23 Jan 20052005-01-23 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Müller, T.FZJ*
A Survey on Computational Science Activities at NIC
2005Osteuropa-Initiative des NIC
Seminar, PragPrag, 23 May 20052005-05-23 BibTeX | EndNote: XML, Text | RIS

Internal Report Sutmann, G.FZJ*
Compact Finite Difference Schemes of Sixth Order for the Helmholtz Equation
Jülich : Forschungszentrum Jülich, Zentralinstitut für Angewandte Mathematik, FZJ-ZAM-IB-2005-08 (2005)2005 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Internal Report Chihaia, V. ; Sutmann, G.FZJ* ; Lee, C. S. ; Suh, S. H.
Divergence-Free Description of Molecular Rotation in Cartesian Coordinates: Derivation of the Axis-Rotation Formula and Application to Molecular Modelling
Jülich : Forschungszentrum Jülich, Zentralinstitut für Angewandte Mathematik, FZJ-ZAM-IB-2005-06 (2005)2005 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Poster Wädow, S.FZJ* ; Sutmann, G.FZJ*
A Particle-Wavelet-Mesh method for Coulomb Interactions
2005Workshop on Fast Algorithms for Long-Range Interactions
Seminar, JülichJülich, 7 Apr 20052005-04-07 BibTeX | EndNote: XML, Text | RIS

Poster Müller, T.FZJ*
Structure and properties of nano-structured vanadium (V) oxide
2005Workshop on Fast Algorithms for Long-Range Interactions
Seminar, JülichJülich, 7 Apr 20052005-04-07 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Sutmann, G.FZJ*
An O(N) particle-particle particle-multigrid method for calculating long-range interactions in molecular simulations
2005Workshop on Fast Algorithms for Long-Range Interactions
Seminar, JülichJülich, 8 Apr 20052005-04-08 BibTeX | EndNote: XML, Text | RIS

Journal Article Pomplun, E.FZJ* ; Sutmann, G.FZJ*
Is Coulomb explosion a damaging mechanism for 125-IUdR?
International Journal of Radiation Biology 80, (2004) [10.1080/09553000400017614]2004 BibTeX | EndNote: XML, Text | RIS

Journal Article Watanabe, N. ; Kamata, Y. ; Yamauchi, K. ; Udagawa, Y. ; Müller, T.FZJ*
Coulomb hole in N2, CO and O2 deduced from X-ray scattering cross-sections
Molecular physics 102, 649 - 657 (2004) [10.1080/0026897041001695697]2004 BibTeX | EndNote: XML, Text | RIS

Journal Article do Monte, S. A. ; Müller, T.FZJ* ; Dallos, M. ; Lischka, H. ; Diedenhofen, M. ; Klamt, A.
Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with single and doubles (MR-CISD)
Theoretical chemistry accounts 111, (2004) [10.1007/s00214-003-0530-7]2004 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Müller, T.FZJ*
Bridging the Gap: From Molecules to Nanoclusters
2004NIC-Vortragsveranstaltung im Rahmen des VSR-Seminars
Seminar, JülichJülich, 14 Dec 20042004-12-14 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Müller, T.FZJ*
Parallel DFT in TURBOMOLE, Linear Algebra
2004High Performance Computing in Chemistry / ed.: J. Grotendorst. - Jülich, FZJ, John von Neumann Institute for Computing, 2004. - (NIC series ; 25). - 3-00-013618-5. - S. 83 - 107 BibTeX | EndNote: XML, Text | RIS

Poster Müller, T.FZJ*
Passing the 1000 atom limit
2004Molecular Quantum Mechanics: The No Nonsense Path to Progress
Seminar, Cambridge, United KingdomCambridge, United Kingdom, 24 Jul 20042004-07-24 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Müller, T.FZJ*
A Survey on TURBOMOLE
2004IFF-Seminar (Theorie I) : Forschungszentrum Jülich
Seminar, JülichJülich, 15 Dec 20042004-12-15 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Müller, T.FZJ*
Performance der RIDFT- und RDGRAD-Module
2004Abschlussmeeting des HPC-Chem Projektes
Seminar, JülichJülich, 25 Mar 20042004-03-25 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Müller, T.FZJ*
Large-Scale Calculations in Quantum Chemistry: Complementary Parallelization Issues with MR-SDCI/MR-AQCC(COLUMBUS) and DFT(TURBOMOLE)
2004Central European Symposium on Theoretical Chemistry 2004
Seminar, Tihany, UngarnTihany, Ungarn, 30 Sep 20042004-09-30 BibTeX | EndNote: XML, Text | RIS

Journal Article Kovacevic, B. ; Baric, D. ; Maksic, Z. ; Müller, T.FZJ*
The Origin of Aromaticity: Important Role of the Sigma Framework in Benzene
ChemPhysChem 5, 1352 - 1364 (2004) [10.1002/cphc.200400061]2004 BibTeX | EndNote: XML, Text | RIS

Journal Article Kovacevic, B. ; Baric, D. ; Maksic, Z. ; Müller, T.FZJ*
Dominant Role of the pi Framework in Cyclobutadiene
The journal of physical chemistry <Washington, DC> / A 108, 9126 - 9133 (2004) [10.1021/jp0489626]2004 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Internal Report Sutmann, G.FZJ* ; Stegailov, V.FZJ*
Optimization of Neighbor List Techniques in Liquid Matter Simulations
Jülich : Forschungszentrum, Zentralinstitut für Angewandte Mathematik (2004)2004 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Internal Report Sutmann, G.FZJ* ; Steffen, B.FZJ*
A particle-particle particle-multigrid algorithm for long-range interactions in molecular systems
Jülich : Forschungszentrum, Zentralinstitut für Angewandte Mathematik (2004)2004 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Kneller, G. R. ; Sutmann, G.FZJ*
Scaling of the Memory Function and Brownian Motion
The journal of chemical physics 120, 1667 - 1669 (2004) [10.1063/1.1642599]2004 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation Pomplun, E.FZJ* ; Sutmann, G.FZJ*
Wird I-125UdR durch Coulomb-Explosion zerstört?
20047. Jahrestagung der Gesellschaft für Biologische Strahlenforschung
Seminar, DarmstadtDarmstadt, 31 Mar 20042004-03-31 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Pomplun, E.FZJ* ; Sutmann, G.FZJ*
Wird I-125UdR durch Coulomb-Explosion zerstört?
2004Proceedings der 7. Jahrestagung der Gesellschaft für Biologische Strahlenforschung / G. Taucher-Scholz. - Darmstadt, 2004. - 3-00-013476-X. - S. 1 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Die Natürliche Attraktion in Monaco
2004ZAM-Jahresabschlusskolloquium
Seminar, JülichJülich, 16 Dec 20042004-12-16 BibTeX | EndNote: XML, Text | RIS

Poster Sutmann, G.FZJ* ; Stegailov, V.
Optimization of Neighbor List Methods in Molecular Dynamics
2004Conference on Computational Physics 2004
Seminar, Genua, ItalienGenua, Italien, 1 Sep 20042004-09-01 BibTeX | EndNote: XML, Text | RIS

Poster Sutmann, G.FZJ* ; Stegailov, V.
Optimization of Neighbor List Methods in Molecular Dynamics
2004EMLG Conference 2004
Seminar, Sheffield, UKSheffield, UK, 4 Sep 20042004-09-04 BibTeX | EndNote: XML, Text | RIS

Poster Sutmann, G.FZJ* ; Steffen, B.FZJ*
An O(N) Particle-Particle Particle-Multigrid Method for Calculating Long-Range Interactions in Molecular Simulations
2004SIMU-Conference 2004
Seminar, Genua, ItalienGenua, Italien, 30 Aug 20042004-08-30 BibTeX | EndNote: XML, Text | RIS

Poster Sutmann, G.FZJ* ; Steffen, B.FZJ*
An O(N) Particle-Particle Particle-Multigrid Method for Calculating Long-Range Interactions in Molecular Simulations
2004Conference on Computational Physics 2004
Seminar, Genua, ItalienGenua, Italien, 1 Sep 20042004-09-01 BibTeX | EndNote: XML, Text | RIS

Poster Sutmann, G.FZJ* ; Steffen, B.FZJ*
An O(N) Particle-Particle Particle-Multigrid Method for Calculating Long-Range Interactions in Molecular Simulations
2004EMLG Conference 2004
Seminar, Sheffield, UKSheffield, UK, 4 Sep 20042004-09-04 BibTeX | EndNote: XML, Text | RIS

Journal Article Kneller, G. R. ; Hinsen, K. ; Sutmann, G.FZJ*
Mass and size effects of the memory function of tracer particles
The journal of chemical physics 118, 5283 - 5286 (2003) [10.1063/1.1562620]2003 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Balucani, U. ; Pasqualini, D. ; Garberoglio, G. ; Vallauri, R. ; Sutmann, G.FZJ*
Collective dynamics of liquid HCl: The density and longitudinal current correlations
The journal of chemical physics 118, 202 - 208 (2003) [10.1063/1.1524620]2003 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation Pomplun, E.FZJ* ; Sutmann, G.FZJ*
Charge transfer within I-125UdR
200312th International Congress of Radiation Research
Seminar, Brisbane, AustraliaBrisbane, Australia, 17 Aug 20032003-08-17 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Pomplun, E.FZJ* ; Sutmann, G.FZJ*
Is Coulomb explosion a damaging mechanism for I-125UdR?
2003The 13th Gray Workshop : 5th Auger Symposium
Seminar, Melbourne, AustraliaMelbourne, Australia, 13 Aug 20032003-08-13 BibTeX | EndNote: XML, Text | RIS

Internal Report Sutmann, G.FZJ* ; Steffen, B.FZJ*
High-Order Compact Solvers for the Three Dimensional Poisson Equation
Jülich : Forschungszentrum, Zentralinstitut für Angewandte Mathematik (2003)2003 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Wirtz, L. ; Burgdorfer, J. ; Dallos, M. ; Müller, T.FZJ* ; Lischka, H.
Potential-energy surfaces for charge exchange between singly charged ions and a LiF surface
Physical review / A 68(3), 032902 (2003) [10.1103/PhysRevA.68.032902]2003 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Müller, T.FZJ*
Exploring the MOLCAS/COLUMBUS Link
2003Projekttreffen mit der MOLCAS-Entwickler-Gruppe
Seminar, Lund, SchwedenLund, Schweden, 12 Nov 20032003-11-12 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Müller, T.FZJ*
HPC-Chem: Ein Quantum Chemie und ein Quäntchen Mathematik
2003ZAM-Jahresabschlusskolloquium
Seminar, JülichJülich, 18 Dec 20032003-12-18 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Müller, T.FZJ*
Performance characteristic of a parallel, robust Second-Order SCF procedure
2003Kolloquium Prof. Lischka : Universität Wien
Seminar, WienWien, 27 Jun 20032003-06-27 BibTeX | EndNote: XML, Text | RIS

Poster Müller, T.FZJ*
On the stability and performance of a robust and fast SCF procedure
200311th International Conference in Quantum Chemistry
Seminar, BonnBonn, 20 Jul 20032003-07-20 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Müller, T.FZJ*
High-performance computing in chemistry - a progress report
2003HPCX-Meeting at CLRC
Seminar, Daresbury, UKDaresbury, UK, 16 Jun 20032003-06-16 BibTeX | EndNote: XML, Text | RIS

Poster Müller, T.FZJ* ; Watanabe, N. ; Udagawa, Y.
Electron correlation effects studied by X-ray scattering experiments and MRCI calculations
200311th International Conference in Quantum Chemistry : Satellite Symposium on Electron Correlation
Seminar, Bad HerrenalbBad Herrenalb, 16 Jul 20032003-07-16 BibTeX | EndNote: XML, Text | RIS

Journal Article Antol, I. ; Eckert-Maksic, M. ; Müller, T.FZJ* ; Dallos, M. ; Lischka, H.
Valence and Rydberg states of protonated formaldehyde
Chemical physics letters 374, 587 - 593 (2003) [10.1016/0009-2614(03)00770-X]2003 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Müller, T.FZJ*
Charakteristik und Performance eines parallelen, robusten SO-SCF-Verfahrens
20033. HPC-Projektmeeting im ZAM
Seminar, JülichJülich, 10 Apr 20032003-04-10 BibTeX | EndNote: XML, Text | RIS

Journal Article doMonte, S. A. ; Dallos, M. ; Müller, T.FZJ* ; Lischka, H.
MR-CISD and MR-AQCC calculation of excited states of Malonaldehyde: Geometry optimizations using analytical energy gradient methods and a systematic investigation of reference configuration sets
Collection of Czechoslovak chemical communications 68, 447 - 462 (2003) [10.1135/cccc20030447]2003 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Esser, R.FZJ* ; Docter, J.FZJ* ; Scholtyssik, K.FZJ* ; Krotz, R. ; Erkens, W.FZJ* ; Striegnitz, J.FZJ* ; Wolf, F.FZJ* ; Gutheil, I.FZJ* ; Dachsel, H.FZJ* ; Müller, T.FZJ*
Nutzung und Programmierung des Cray-Systemkomplexes
2002ZAM-Vortragsveranstaltung im Rahmen der DV-Aus- und Weiterbildung
Seminar, JülichJülich, 6 Aug 20022002-08-06 BibTeX | EndNote: XML, Text | RIS

Contribution to a book Sutmann, G. (Corresponding author)FZJ*
Classical Molecular Dynamics
2002NIC Series Volume 10 : Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, Lecture Notes, edited by Johannes Grotendorst, Dominik Marx, Alejandro Muramatsu, chapter 9, p. 211-254, Jülich : John von Neumann Institute for Computing, 2002. ISBN: 3-00-009057-6 Jülich : John von Neumann Institute for Computing, NIC series 10, 211-254 (2002)2002 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a book Gibbon, P.FZJ* ; Sutmann, G.FZJ*
Long-Range Interactions in Many-Particle Simulation
2002NIC Series Volume 10 : Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, Lecture Notes, edited by Johannes Grotendorst, Dominik Marx, Alejandro Muramatsu, chapter 20, p. 467-506, Jülich : John von Neumann Institute for Computing, 2002. ISBN: 3-00-009057-6 Jülich : John von Neumann Institute for Computing, NIC series 10, 467-506 (2002)2002 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation Sutmann, G.FZJ*
Classical molecular dynamics
2002Quantum simulations of complex many-body systems : from theory to algorithms ; NIC Winter School
Seminar, KerkradeKerkrade, 25 Feb 20022002-02-25 BibTeX | EndNote: XML, Text | RIS

Journal Article Garberoglio, G. ; Pasqualini, D. ; Vallauri, R. ; Sutmann, G.FZJ*
Dynamical properties of hydrogen bonded liquids
Journal of molecular liquids 96-97, 19 - 29 (2002) [10.1016/S0167-7322(01)00323-3]2002 BibTeX | EndNote: XML, Text | RIS

Journal Article Sutmann, G.FZJ* ; Vallauri, R.
Dynamics of the hydrogen bond network in liquid water
Journal of molecular liquids 98/99, 215 - 226 (2002) [10.1016/S0167-7322(01)00320-8]2002 BibTeX | EndNote: XML, Text | RIS

Journal Article Watanabe, N. ; Yamauchi, K. ; Kamata, Y. ; Udagawa, Y. ; Müller, T.FZJ*
Electron correlation effects in N2 and CO studied by X-ray scattering and CISD calculations
Molecular physics 100, 2839 - 2847 (2002) [10.1080/00268970210125359]2002 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Müller, T.FZJ*
Das Schnittstellenkonzept für die Parallelisierung von TURBOMOLE
20022. Projektmeeting 'High-Performance Computing in der Chemie' im Zentralinstitut für Angewandte Mathematik
Seminar, JülichJülich, 9 Apr 20022002-04-09 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Sutmann, G.FZJ*
Classical molecular dynamics and parallel computing
2002Summerschool on Parallelization of Algorithms in Physics
Seminar, Trest, Czech RepublicTrest, Czech Republic, 16 Sep 20022002-09-16 BibTeX | EndNote: XML, Text | RIS

Journal Article Garberoglio, G. ; Vallauri, R. ; Sutmann, G.FZJ*
Instantaneous normal mode analysis of correlated cluster motions in hydrogen bonded liquids
The journal of chemical physics 117, 3278 - 3288 (2002) [10.1063/1.1493775]2002 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Berezhkovskii, B. A. ; Sutmann, G.FZJ*
Time and length scales for diffusion in liquids
Physical review / E 65(6), 060201 (2002) [10.1103/PhysRevE.65.060201]2002 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Sutmann, G.FZJ* ; Steffen, B.FZJ*
Correction of finite size effects in molecular dynamics applied to the friction coefficient of a Brownian particle
Computer physics communications 147, 374 - 377 (2002) [10.1016/S0010-4655(02)00308-9]2002 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Scholtyssik, K.FZJ* ; Mohr, B.FZJ* ; Sutmann, G.FZJ* ; Gutheil, I.FZJ*
Einführung in die parallele Programmierung mit MPI und OpenMP
2002ZAM-Vortragsveranstaltung im Rahmen der DV-Aus- und Weiterbildung
Seminar, JülichJülich, 7 Oct 20022002-10-07 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Müller, T.FZJ*
High performance computing in chemistry: a joint research project in Jülich
2002MPI für Plasmaphysik
Seminar, GarchingGarching, 16 Oct 20022002-10-16 BibTeX | EndNote: XML, Text | RIS

Internal Report Sutmann, G.FZJ*
Classical molecular dynamics and parallel computing
Jülich : Forschungszentrum, Zentralinstitut für Angewandte Mathematik (2002)2002 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Harreis, H. M. ; Kornyshev, A. A.FZJ* ; Likos, C. N. ; Löwen, H. ; Sutmann, G.FZJ*
Phase behaviour of columnar DNA assemblies
Physical review letters 89, 18303 - 18307 (2002) [10.1103/PhysRevLett.89.018303]2002 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation Müller, T.FZJ*
High-performance computing in chemistry: strategies for the parallelization of the quantum chemical program package TURBOMOLE
2002International Workshop 'Science on Computer Clusters'
Seminar, Bad HonnefBad Honnef, 24 Aug 20022002-08-24 BibTeX | EndNote: XML, Text | RIS

Poster Berezhkovskii, A. ; Sutmann, G.FZJ*
Time and length scales for diffusion in liquids
2001European Research Conference on Molecular Liquids
Seminar, ObernaiObernai, 7 Sep 20012001-09-07 BibTeX | EndNote: XML, Text | RIS

Poster Sutmann, G.FZJ* ; Vallauri, R.
Evolution of fast sound in polar liquids
2001European Research Conference on Molecular Liquids
Seminar, ObernaiObernai, 7 Sep 20012001-09-07 BibTeX | EndNote: XML, Text | RIS

Poster Garberoglio, G. ; Sutmann, G.FZJ* ; Vallauri, R.
Instantaneous and quenched normal mode analysis of correlated cluster motions in liquid water
2001European Research Conference on Molecular Liquids
Seminar, ObernaiObernai, 7 Sep 20012001-09-07 BibTeX | EndNote: XML, Text | RIS

Poster Sutmann, G.FZJ* ; Steffen, B.FZJ*
Friction in atomistic Brownian systems
2001Europhysics Conference on Computational Physics
Seminar, AachenAachen, 5 Sep 20012001-09-05 BibTeX | EndNote: XML, Text | RIS

Poster Harreis, H. ; Kornyshev, A. A.FZJ* ; Likos, C. ; Loewen, H. ; Sutmann, G.FZJ*
Phase behavior of columnar DNA aggregates
2001Adriatico Research Conference on Interaction and Assembly of Biomolecules
Seminar, Meeting location, 27 Aug 20012001-08-27 BibTeX | EndNote: XML, Text | RIS

Journal Article Balucani, U. ; Pasqualini, D. ; Sutmann, G.FZJ* ; Vallauri, R.
The collective dynamical properties of HCl : the transverse current correlations
The journal of chemical physics 114, 8467 - 8472 (2001) [10.1063/1.1352643]2001 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Molecular dynamics simulations on massively parallel processor architectures and PC-clusters
2001Parallab : High-Technology-Center Bergen
Seminar, BergenBergen, 15 Feb 20012001-02-15 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Sutmann, G.FZJ*
Distributed memory molecular dynamis on PC-clusters : first applications and experiences
2001International Colloquium on Molecular Simulations on Condensed Matter Physics, Plasma Physics and Biophysics
Seminar, OrleansOrleans, 24 Jan 20012001-01-24 BibTeX | EndNote: XML, Text | RIS

Poster Sutmann, G.FZJ* ; Steffen, B.FZJ*
Friction in atomistic Brownian systems
2001European Research Conference on Molecular Liquids
Seminar, ObernaiObernai, 7 Sep 20012001-09-07 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Attig, N.FZJ* ; Lewerenz, M.FZJ* ; Sutmann, G.FZJ* ; Vogelsang, R.
Molecular dynamics algorithms for massively parallel systems
2000Workshop on Molecular Dynamics on Parallel Computers : John von Neumann Institute for Computing Research Centre Jülich 8. - 10. Febr. 1999 / ed. by Rüdiger Esser .... - Singapore, 2000. - 981-02-4232-8. - S. 46 - 69 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Sutmann, G.FZJ* ; Attig, N.
CRAY T3E and parallel molecular dynamics algorithms
2000Workshop on Molecular Dynamics on Parallel Computers : John von Neumann Institute for Computing (NIC) ; Research Centre Jülich, Germany, 8-10 February 1999 / ed.: R. Esser ... - Singapore, 2000. - 981-02-4232-8. - S. 348 - 351 BibTeX | EndNote: XML, Text | RIS

Poster Balucani, U. ; Pasqualini, D. ; Sutmann, G.FZJ* ; Vallauri, R.
The transverse current correlation analysis of HCI : a molecular dynamics simulation study
2000EMLG Conference
Seminar, RegensburgRegensburg, 8 Sep 20002000-09-08 BibTeX | EndNote: XML, Text | RIS

Poster Balucani, U. ; Pasqualini, D. ; Sutmann, G.FZJ* ; Vallauri, R.
The collective dynamical properties of HCI : a molecular dynamics simulation study
2000INFM Meeting
Seminar, GenovaGenova, 12 Jun 20002000-06-12 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Phase behavior of columnar aggregates of DNA
2000Theory Group soft Matter : Universität Düsseldorf
Seminar, DüsseldorfDüsseldorf, 24 Aug 20002000-08-24 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) (Invited) Sutmann, G.FZJ*
The nonlocal dielectric response of water
2000Molecular Modelling Group : Centre for Information Technology ; NIH
Seminar, BethesdaBethesda, 18 Aug 20002000-08-18 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) (Invited) Sutmann, G.FZJ*
Perspectives for the Ewald summation method : from fourier to wavelets?
2000Computer Science and Engineering : University of Notre Dame
Seminar, Notre DameNotre Dame, 9 Aug 20002000-08-09 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) (Invited) Sutmann, G.FZJ*
Nonlocal dielectric response of water and its implications to solvation and ionic screening
2000Theoretical Biophysics Group : Beckman Institute
Seminar, Urbana/ChampaignUrbana/Champaign, 7 Aug 20002000-08-07 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) (Invited) Sutmann, G.FZJ*
Molecular dynamics on parallel computers : challenges in high performance computing
2000Summer School on Computational Science : University of Trento
Seminar, TrentoTrento, 29 Jun 20002000-06-29 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) (Invited) Sutmann, G.FZJ*
Applying molecular dynamics computer simulation to complex systems
2000Summer School on Computational Science : University of Trento
Seminar, TrentoTrento, 27 Jun 20002000-06-27 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Sutmann, G.FZJ*
Introduction to classical molecular dynamics computer simulation : basic and advanced techniques
2000Summer School on Computational Science : University of Trento
Seminar, TrentoTrento, 26 Jun 20002000-06-26 BibTeX | EndNote: XML, Text | RIS

Last Modified: 23.02.2026