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Parallel stored‐integral and semidirect Hartree–Fock and DFT methods with data compression
Author(s) -
Mitin Alexander V.,
Baker Jon,
Wolinski Krzysztof,
Pulay Peter
Publication year - 2002
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.10152
Subject(s) - hartree–fock method , computer science , computational science , data compression , compression (physics) , parallel computing , algorithm , computational chemistry , chemistry , physics , thermodynamics
Recent developments in magnetic disk technology have made stored‐integral techniques competitive with the currently more widely used direct methods, which involve the recalculation of the basic two‐electron integrals. We present efficient conventional (all integrals stored) and semidirect Hartree–Fock and DFT algorithms with data compression for single‐processor and distributed memory parallel computers, and compare them with the corresponding direct algorithms. On inexpensive modern personal computer‐based hardware, the stored integral method is up to three times more efficient than the direct method in terms of total elapsed job time. © 2002 Wiley Periodicals, Inc. J Comput Chem 24: 154–160, 2003