Parallel stored‐integral and semidirect Hartree–Fock and DFT methods with data compression
- 9 December 2002
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 24 (2) , 154-160
- https://doi.org/10.1002/jcc.10152
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. © 2002 Wiley Periodicals, Inc. J Comput Chem 24: 154–160, 2003Keywords
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