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Parallelization of quantum mechanical integral calculations
Author(s) -
Kindermann S.,
Michel E.,
Otto P.
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540130404
Subject(s) - computation , parallel computing , supercomputer , computer science , computational science , quantum computer , hartree–fock method , software , quantum , work (physics) , ab initio , electron , computational chemistry , quantum mechanics , physics , chemistry , algorithm , programming language
In ab initio Hartree—Fock crystal orbital calculations of chemical and physical properties of polymers, the huge number of two‐electron integrals restricts the size of the elementary cell. Therefore, the question arises how the storage and computation resources of modern parallel supercomputers can be exploited. In this work, we report the parallelization of the one‐ and two‐electron integral programs, respectively, for the parallel computer SUPRENUM. A short description of the hardware and software environment of this supercomputer is given. The results are discussed with respect to speed‐up and efficiency.