Parallel stored-integral and semidirect Hartree-Fock and DFT methods with data compression

by Mitin, Alexander V.; Baker, Jon; Wolinski, Krzysztof; Pulay, Peter

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 modem 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. (C) 2002 Wiley Periodicals, Inc.

Journal
Journal of Computational Chemistry
Volume
24
Issue
2
Year
2003
Start Page
154
ISBN/ISSN
1096-987X; 0192-8651
DOI
10.1002/jcc.10152