Parallel stored-integral and semidirect Hartree-Fock and DFT methods with data compression
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Updated: Sep 28, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Alexander V Mitin1, Jon Baker, Krzysztof Wolinski
1Department of Chemistry and Biochemistry, University of Arkansas, Fayetteville, Arkansas 72701, USA.
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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