Improved Implementation and Applicfation of the Individually Selecting Configuration Interaction Method

P. Stampfuß, M. Vogel and W. Wenzel
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P. Stampfuß: Institut für Nanotechnologie, Forschungszentrum Karlsruhe
M. Vogel: Institut für Nanotechnologie, Forschungszentrum Karlsruhe
W. Wenzel: Institut für Nanotechnologie, Forschungszentrum Karlsruhe

A chapter in High Performance Computing in Science and Engineering ’02, 2003, pp 215-229 from Springer

Abstract: Abstract We report on the progress of our implementation of the configuration-selecting multi-reference configuration interaction method on massively parallel architectures with distributed memory, which now permits the treatment of Hilbert spaces of dimension 0(1012) about 20,000,000 of which can be selected in the variational subspace. We provide scaling data for the CPU time of the code for the IBM/SP3 and the CRAY-T3E. We present benchmark results for two selected applications: the isomers of dinitrosoethylene and the electronic structure of two members of the transition metal dihalide family: VF2 and VCI2.

Keywords: Density Functional Theory; Active Space; Configuration Interaction; Orbital Pair; Residue Tree (search for similar items in EconPapers)
Date: 2003
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-59354-3_18

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DOI: 10.1007/978-3-642-59354-3_18

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