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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