Recent 10 publications of the SDL Molecular Systems

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

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

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

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

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

Last Modified: 18.05.2022