A novel parallel algorithm for large-scale Fock matrix construction with small locally distributed memory architectures: RT parallel algorithm

We developed a novel parallel algorithm for large‐scale Fock matrix calculation with small locally distributed memory architectures, and named it the “RT parallel algorithm.” The RT parallel algorithm actively involves the concept of integral screening, which is indispensable for reduction of comput...

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Vydáno v:	Journal of computational chemistry Ročník 23; číslo 14; s. 1337 - 1346
Hlavní autoři:	Takashima, Hajime, Yamada, So, Obara, Shigeru, Kitamura, Kunihiro, Inabata, Shinjiro, Miyakawa, Nobuaki, Tanabe, Kazutoshi, Nagashima, Umpei
Médium:	Journal Article
Jazyk:	angličtina
Vydáno:	New York Wiley Subscription Services, Inc., A Wiley Company 15.11.2002
Témata:	Algorithms Biological materials Calculations Combinatorial Chemistry Techniques Computer Simulation Functions integral screening Large scale systems large-scale SCF massively parallel and distributed Fock matrix construction Matrix algebra Models, Theoretical Molecules parallel efficiency RT parallel algorithm Time Factors
ISSN:	0192-8651, 1096-987X
On-line přístup:	Získat plný text
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