A parallel algorithm for generating molecular integrals over MO basis sets

Autor:	Toshikazu Takada, Toshihiro Sakuma, Tadashi Murase, Kazuto Nakata
Rok vydání:	2002
Předmět:	Minimisation (psychology) Computational Mathematics Transformation (function) Basis (linear algebra) Field (physics) Applied Mathematics Parallel algorithm Applied mathematics Molecular orbital Geometry Minification Configuration interaction Mathematics
Zdroj:	Journal of Computational and Applied Mathematics. 149:351-357
ISSN:	0377-0427
Popis:	In the post Hartree–Fock theories such as multi-configuration self consistent field and configuration interaction, two electron integral transformation to molecular orbital sets is the most time consuming process for large-scale calculations. Parallelization is key to minimize the computer time for it. Then, a parallel integral-driven algorithm is presented for the integral transformation.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0890dd8d0db5033559688eb52aef1ed5 https://doi.org/10.1016/s0377-0427(02)00541-1 Zobrazit plný text záznamu Full Text from ScienceDirect