Modern Methods and Algorithms
of Quantum Chemistry

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 Stuttgart
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

top


last change 24.02.2011 | Math Admin | Print