Scalable Parallel Electronic Structure Calculations on the IBM SP2
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Author
Goedecker, Stefan
Hoisie, Adolfy
Abstract
We have developed a highly efficient and scalable electronic structure code for parallel computers using message passing. The algorithm takes advantages of the natural parallelism in quantum chemistry problems to obtain very high performance even on a large number of processors. Most of the terms which scale cubically with respect to the number of atoms have been eliminated allowing the treatment of very large systems. It uses one of the most precise versions of Density Functional Theory, namely Self-Interaction Corrected Density Functional Theory.
Date Issued
1996-08
Publisher
Cornell University
Keywords
Previously Published as
http://techreports.library.cornell.edu:8081/Dienst/UI/1.0/Display/cul.tc/96-254
Type
technical report