Full configuration interaction algorithm on a massively parallel architecture: Direct-list implementation

A parallel full configuration interaction (FCI) code, implemented on a distributed memory MPP computer, has been modified in order to use a direct algorithm to compute the lists of mono‐ and biexcitations each time they are needed. We were able to perform FCI calculations on the ground state of the...

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Bibliographic Details
Published in:Journal of computational chemistry Vol. 19; no. 6; pp. 658 - 672
Main Authors: Rossi, Elda, Bendazzoli, Gian Luigi, Evangelisti, Stefano
Format: Journal Article
Language:English
Published: New York John Wiley & Sons, Inc 30.04.1998
Subjects:
ab initio methods
acetylene molecule
full configuration interaction
message passing
parallel computation
ISSN:0192-8651, 1096-987X
Online Access:Get full text
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Summary:A parallel full configuration interaction (FCI) code, implemented on a distributed memory MPP computer, has been modified in order to use a direct algorithm to compute the lists of mono‐ and biexcitations each time they are needed. We were able to perform FCI calculations on the ground state of the acetylene molecule with two different basis sets, corresponding to more than 2.5 and 5 billion Slater determinants, respectively. The calculations were performed on a Cray‐T3D and a Cray‐T3E, both machines having 128 processors. Performance and comparison between the two computers are reported and discussed. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 658–672, 1998
Bibliography:ark:/67375/WNG-GZDK5B0C-9
ArticleID:JCC7
Italian Ministry of Scientific Research (MURST)
Italian National Research Council (CNR)
European Economic Community - No. ERBFMRXCT96/0088
istex:8A469BAD8FDF27B058B02CFF00BEB46F650917DA
ISSN:0192-8651
1096-987X
DOI:10.1002/(SICI)1096-987X(19980430)19:6<658::AID-JCC7>3.0.CO;2-Q