The Winter School will address recent advances in quantum-chemical methods and their implementation on high-performance computers, including parallelization. The following subjects are covered:
Density functional theory and ab initio molecular dynamics
Post-Hartree-Fock methods, properties
Methods in heavy-element chemistry
Semiempirical and mixed classical/quantum mechanics methods
Linear scaling approaches
Parallel numerical techniques and tools
Industrial applications
The participants are expected to come mainly from research groups in theoretical and computational chemistry (research students as well as postdocs). They should have a basic knowledge of standard quantum-chemical methods and their applications. They will benefit from the Winterschool by learning about recent methodological advances outside their field of specialization (topics not yet included in typical university courses). They should also learn about recent software developments and about implementation issues that are encountered in quantum chemistry codes, particularly in the context of high-performance computing. The emphasis of the Winterschool is on method development and algorithms, but state-of-the-art applications will also be demonstrated at least for illustration. In order to encourage international participation all lectures will be given in English.
Participants of the Winter School "Modern Methods and Algorithms of Quantum Chemistry" 2000Copyright: — Forschungszentrum Jülich
The Winterschool was organized by the John von Neumann Institute for Computing (NIC) and was supported by the Arbeitsgemeinschaft für Theoretische Chemie and by the Conference Service of the Forschungszentrum Jülich. The programme was compiled by
Johannes Grotendorst, Forschungszentrum Jülich
Marius Lewerenz, Université Pierre et Marie Curie (Paris VI)
Walter Thiel, MPI für Kohlenforschung, Mülheim an der Ruhr
Hans-Joachim Werner, Universität Stuttgart
The organizing team at Forschungszentrum Jülich included
Elke Bielitza
Rüdiger Esser
Bernd Krahl-Urban
Monika Marx
Renate Mengels
Programme
Monday, 21 February 2000
9.00-17.30
Registration
9.15- 9.45
Opening Richard Wagner, Board of Directors, Forschungszentrum Jülich Friedel Hoßfeld, NIC, Forschungszentrum Jülich
9.45-10.45
Industrial challenges for quantum chemistry Ansgar Schäfer, BASF AG, Ludwigshafen
10.45-11.15
Coffee Break
11.15-12.45
Methods to calculate the properties of large molecules Reinhart Ahlrichs, Universität Karlsruhe
12.45-14.00
Lunch break
14.00-15.30
Parallel programming models, tools and performance analysis Michael Gerndt, Forschungszentrum Jülich
15.30-16.00
Coffee break
16.00-16.45
Basic numerical libraries for parallel systems Inge Gutheil, Forschungszentrum Jülich
16.45-17.30
Tools for parallel quantum chemistry software Thomas Steinke, ZIB, Berlin
17:30
Poster Session and Reception
Tuesday, 22 February 2000
9.15-10.45
Post-HF single-reference ab initio methods Hans-Joachim Werner, Universität Stuttgart
10.45-11.15
Coffee Break
11.15-12.45
Post-HF multi-reference ab initio methods Peter Knowles,School of Chemistry, Cardiff University, United Kingdom former University of Birmingham, United Kingdom
12.45-14.00
Lunch break
14.00-15.30
Integral-direct methods, integral transformations Martin Schütz, Universität Stuttgartpdf
15.30-16.00
Coffee break
16.00-17.30
r12 methods, Gaussian geminals Wim Klopper, Utrecht University
Wednesday, 23 February 2000
9.15-10.45
Direct solvers for symmetric eigenvalue problems Bruno Lang, RWTH Aachen
10.45-11.15
Coffee Break
11.15-12.45
Semiempirical methods Walter Thiel, MPI für Kohlenforschung, Mülheim an der Ruhr
12.45-14.00
Lunch break
14.00-15.30
Hybrid quantum mechanics/molecular mechanics approaches Paul Sherwood, Daresbury Laboratory, United Kingdom
15.30-16.00
Coffee break
16.00-16.45
Subspace methods for sparse eigenvalue problems Bernhard Steffen, Forschungszentrum Jülich
16.45-17.30
Computing derivatives of computer programs Christian Bischof, RWTH Aachen
Thursday, 24 February 2000
9.15-10.00
Ab initio molecular dynamics: Theory Dominik Marx, Ruhr-Universität Bochum
10.00-10.45
Ab initio molecular dynamics: Implementation I Jürg Hutter, Universität Zürich
10.45-11.15
Coffee Break
11.15-12.00
Ab initio molecular dynamics: Implementation II Jürg Hutter, Universität Zürich
12.00-12.45
Ab initio molecular dynamics: Advances Dominik Marx, Ruhr-Universität Bochum
12.45-14.00
Lunch break
14.00-15.30
Relativistic electronic-structure calculations for molecules Markus Reiher, Universität Erlangen-Nürnberg
15.30-16.00
Coffee break
16.00-17.30
Relativistic effective core potentials Michael Dolg, Universität Bonn
Friday, 25 February 2000
9.15-10.45
Molecular properties Jürgen Gauß, Universität Mainz
10.45-11.15
Coffee Break
11.15-12.45
Tensor concepts in electronic structure theory: Application to self-consistent field methods and electron correlation techniques Martin Head-Gordon, University of California at Berkeley, USA
13.00
End of the Winterschool
Venue
The Winterschool on Modern Methods and Algorithms of Quantum Chemistry was held in the Auditorium of the Forschungszentrum Jülich.
