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Parallelization of quantum mechanical integral calculations (1992)

Kindermann, S. ; Michel, E. ; Otto, P.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 13 (1992), S. 414-422

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Details

ISSN: 0192-8651

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Informatik

Notizen: 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.

Zusätzliches Material: 8 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/jcc.540130404

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