Parallel stored-integral and semidirect Hartree-Fock and DFT methods with data compression |
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Authors: | Mitin Alexander V Baker Jon Wolinski Krzysztof Pulay Peter |
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Affiliation: | Department of Chemistry and Biochemistry, University of Arkansas, Fayetteville, Arkansas 72701, USA. |
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Abstract: | 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. |
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Keywords: | Hartree–Fock method DFT method integral compression index compression parallel algorithms |
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