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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Vydané v:	Journal of computational chemistry Ročník 19; číslo 6; s. 658 - 672
Hlavní autori:	Rossi, Elda, Bendazzoli, Gian Luigi, Evangelisti, Stefano
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	New York John Wiley & Sons, Inc 30.04.1998
Predmet:	ab initio methods acetylene molecule full configuration interaction message passing parallel computation
ISSN:	0192-8651, 1096-987X
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