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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Bibliographic Details
Published in:	Journal of computational chemistry Vol. 23; no. 14; pp. 1337 - 1346
Main Authors:	Takashima, Hajime, Yamada, So, Obara, Shigeru, Kitamura, Kunihiro, Inabata, Shinjiro, Miyakawa, Nobuaki, Tanabe, Kazutoshi, Nagashima, Umpei
Format:	Journal Article
Language:	English
Published:	New York Wiley Subscription Services, Inc., A Wiley Company 15.11.2002
Subjects:	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
Online Access:	Get full text
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