German High-Performance Computing in Chemistry project startedJuelich 18 May 2001 The project HPC-Chem (High-Performance Computing in Chemistry), initiated by ZAM (Central Institute for Applied Mathematics) at Research Centre Juelich, started on March 1st. This project brings together partners from academia, research and industry in order to provide modern quantum chemistry software with high efficiency on parallel computers. It is funded by the BMBF (German Ministry of Education and Research).
Subject of the project are important program packages from quantum
chemistry with a broad spectrum of methods and computational techniques
ranging from electron correlation methods for highly accurate
computations to methods for ab initio molecular dynamics simulations.
The packages MOLPRO (University Stuttgart), TURBOMOLE (University Karlsruhe)
and QUICKSTEP (Max-Planck Institute for Solid State Research Stuttgart)
will be improved concerning the methods and simultaneously will be adapted
to modern parallel computer architectures. A key issue of the algorithmic
improvements is the development of computing methods which scale linear
with the size of the molecules and the parallel implementation.
This will allow the highly accurate calculation of chemical properties
for large molecules.
The NIC (John von Neumann Institute for Computing)
Winter School 2000 with the title "Modern Methods and Algorithms of
Quantum Chemistry" addressed this research topic last year.
The proceedings are published in the web:
http://www.fz-juelich.de/nic-series/Volume3 .
In addition, the industrial usage of the programs will be extended
by integrating the solvent model COSMO. The ZAM working packages include
among others the parallel implementation of the Fast Multipole Method,
new methods from linear algebra as well as performance analysis and
program optimisation of the chemistry codes. ZAM is coordinating the project. The other partners are the University
of Stuttgart (Prof. Werner), University of Karlsruhe (Prof. Ahlrichs),
Max-Planck Institute for Solid State Research Stuttgart (Prof. Parinello),
BASF AG, Bayer AG, Robert Bosch GmbH, Infractor GmbH (Marl, Degussa Group)
and COSMOlogic GmbH and Co. KG (Leverkusen). Contact person at ZAM,
Research Centre Juelich, is Dr. Johannes Grotendorst.
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