Quantum Chemistry Winterschool on the Juelich WebJuelich 14 Mar 00NIC and ZAM at Research Center Juelich organised a 5-day winter school for students,
doctorates and postdocs of theoretical chemistry.
One aim was, to demonstrate methodological improvements in this field as well as modern algorithmic
techniques specifically for parallel computers.
The title was "Modern Methods and Algorithms of Quantum Chemistry".
Johannes Grotendorst (Forschungszentrum Juelich), Marius Lewerenz
(Université Pierre et Marie Curie, Paris), Walter Thiel (MPI für Kohlenforschung, Mülheim an der Ruhr) and Hans-Joachim Werner (Universität Stuttgart) selected the talks. About 200 experts from quantum chemistry, computer science and applied mathematics came together, from 16 countries, about one third from foreign countries, some from Russia, Corea and USA. The twenty lectures in English covered the topics:
Density functional theory, Ab initio molecular dynamics, Post-Hartree-Fock methods, Molecular properties, Heavy-element chemistry, Linear scaling approaches, Semiempirical and hybrid methods, Parallel programming models and tools e.g. performance analysis and automatic differentiation and Industrial applications. The winterschool highlighted new software developments and implementation issues in quantum chemistry codes, specifically in the context of high-performance computing and parallel processing. Such themes are not yet included in typical university courses. An other issue was method development and algorithms. Additionally state-of-the-art applications have been demonstrated for illustration purposes. One reason for this winterschool in Juelich was the usage of the supercomputing facilities. About one third of the projects that use the supercomputer complex provided by NIC belong to computational chemistry. ZAM runs Cray supercomputers (2 T3Es, a T90 and J90) and the networks at the Research Centre Juelich. It offers several extensive software packages for the quantum chemistry, which run on these machines. As the computational requirements of large quantum-chemical calculations are enormous, the researchers have to use parallel computers indispensable. This led to the development of a broad range of advanced algorithms for these machines. Thus NIC has a broad experience in computer science - specifically parallel processing, usage of software packages in computational chemistry and in computational chemistry too. Printed versions of the talks as well as the abstracts of the posters of this Winterschool are published in a new book series of NIC. Additionally all the material is available on the web, the talks in Postscript and PDF format, the posters in Postscript only:
www.fz-juelich.de/nic-series .
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