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Lecture J.H. van Lenthe


21 October 2005 FWN-Building 5118.-156, Nijenborgh 4, 9747 AG, Groningen
Speaker: Dr. J.H. van Lenthe
Affiliation: Theoretical Chemistry, University of Utrecht
Title: Large scale calculations on inorganic catalysts and biomolecules
Date: Fri Oct 21, 2005
Start: 11.30
Location: FWN-Building 5118.-156
Host: Ria Broer
Telephone: +31 50 363 4374


The Quantumchemical program GAMESS-UK[1] has known a long history of parallelisation[2]. Where in the early stages, the number of processors and the resources available per processor were quite limited, nowadays machines with more than 500 processors and Gigabytes of memory have become available. To take advantage of these new facilities, it is necessary to analyse and extend the capabilities of the program. I will discuss the current approaches utilised in parallellising the code, where we concentrate on the Hartree-Fock and DFT capabilities, which in the current approach are limited to some 10000 orbitals and 800 atoms. We illustrate the parallel capabilities with two applications. The capability to calculate the charge distribution and potential of a significant part of the Isocitrate Lyase enzym should enable a more efficient computer aided drug design. Also I show some results of the calculation of I. and Raman frequencies of a Vanadium catalyst on a silicate surfsce, which allows, through comparison with experiment, to determine the structure of the catalyst. I will present the new algorithm under development, which will allow us to perform HF/DFT calculation on (bio)molecules, with more than 2000 atoms and 30000 basis function and show some first results.

[1] M. F. Guest, I. J. Bush, H. J. J. van Dam, P. Sherwood, J. M. H. Thomas, J. H. van Lenthe, R. W. A. Havenith and J. Kendrick, Mol. Phys. 103, 719 (2005)

[2] M. Guest, R. J. Harrison, J. H. van Lenthe and L. C. H. van Corler, 1987, Theor. Chim. Acta, 71, 117 (1987)

Last modified:22 October 2012 2.30 p.m.