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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Veröffentlicht in:	Journal of computational chemistry Jg. 19; H. 6; S. 658 - 672
Hauptverfasser:	Rossi, Elda, Bendazzoli, Gian Luigi, Evangelisti, Stefano
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	New York John Wiley & Sons, Inc 30.04.1998
Schlagworte:	ab initio methods acetylene molecule full configuration interaction message passing parallel computation
ISSN:	0192-8651, 1096-987X
Online-Zugang:	Volltext
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