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Modern Methods and Algorithms of Quantum Chemistry

Winterschool at Forschungszentrum Jülich
21 - 25 February 2000

Scope | Organization | Programme | Proceedings | Posters


Emblem of the Winter School "Modern Methods and Algorithms of Quantum Chemistry" 2000


The Winterschool 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" 2000Participants of the Winter School "Modern Methods and Algorithms of Quantum Chemistry" 2000


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


The Winterschool on Modern Methods and Algorithms of Quantum Chemistry was held in the Auditorium of the Forschungszentrum Jülich.


Monday, 21 February 2000

9.15- 9.45Opening
Richard Wagner, Board of Directors, Forschungszentrum Jülich
Friedel Hoßfeld, NIC, Forschungszentrum Jülich
9.45-10.45Industrial challenges for quantum chemistry
Ansgar Schäfer, BASF AG, Ludwigshafen
10.45-11.15Coffee Break
11.15-12.45Methods 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
15.30-16.00Coffee break
16.00-16.45Basic numerical libraries for parallel systems
Inge Gutheil, Forschungszentrum Jülich
16.45-17.30Tools for parallel quantum chemistry software
Thomas Steinke, ZIB, Berlin
17:30 Poster Session and Reception


Tuesday, 22 February 2000

9.15-10.45Post-HF single-reference ab initio methods
Hans-Joachim Werner, Universität Stuttgart
10.45-11.15Coffee Break
11.15-12.45Post-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
15.30-16.00Coffee break
16.00-17.30 r12 methods, Gaussian geminals
Wim Klopper, Utrecht University


Wednesday, 23 February 2000

9.15-10.45Direct solvers for symmetric eigenvalue problems
Bruno Lang, RWTH Aachen
10.45-11.15Coffee Break
11.15-12.45Semiempirical 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
15.30-16.00Coffee break
16.00-16.45Subspace methods for sparse eigenvalue problems
Bernhard Steffen, Forschungszentrum Jülich
16.45-17.30Computing derivatives of computer programs
Christian Bischof, RWTH Aachen


Thursday, 24 February 2000

9.15-10.00Ab initio molecular dynamics: Theory
Dominik Marx, Ruhr-Universität Bochum
10.00-10.45Ab initio molecular dynamics: Implementation I
Jürg Hutter, Universität Zürich
10.45-11.15Coffee Break
11.15-12.00Ab initio molecular dynamics: Implementation II
Jürg Hutter, Universität Zürich
12.00-12.45Ab 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
15.30-16.00Coffee break
16.00-17.30Relativistic effective core potentials
Michael Dolg, Universität Bonn


Friday, 25 February 2000

9.15-10.45Molecular properties
Jürgen Gauß, Universität Mainz
10.45-11.15Coffee Break
11.15-12.45Tensor concepts in electronic structure theory: Application to self-consistent field methods and electron correlation techniques
Martin Head-Gordon, University of California at Berkeley, USA
13.00End of the Winterschool



NIC Series Vol. 3 - Cover

The proceedings have been published in the NIC Series:

NIC Series Volume 3:
Modern Methods and Algorithms of Quantum Chemistry - Proceedings, Second Edition
Johannes Grotendorst (Editor)
Winterschool, 21 - 25 February 2000,
Forschungszentrum Jülich
ISBN 3-00-005834-6
December 2000, 638 pages


NIC Series Vol. 2 - Cover

Abstracts of the poster presentations have been published in the NIC Series:

NIC Series Volume 2:
Modern Methods and Algorithms of Quantum Chemistry - Poster Presentations
Johannes Grotendorst (Editor)
Winterschool, 21 - 25 February 2000,
Forschungszentrum Jülich
ISBN 3-00-005746-3
Februar 2000, 77 pages