Abstract
Abstract Three improvements on the direct self‐consistent field method are proposed and tested which together increase CPU‐efficiency by about 50%: (i) selective storage of costly integral batches; (ii) improved integral bond for prescreening; (iii) decomposition of the current density matrix into a linear combination of previous density matrices—for which the two‐electron contributions to the Fock matrix are available—and a remainder ΔD, which is minimized; construction of the current Fock matrix only requires processing of the small ΔD which enhances prescreening.
Keywords
Fock matrixFock spaceMatrix (chemical analysis)Density matrixRemainderDecompositionField (mathematics)Computational scienceComputational chemistryHartree–Fock methodApplied mathematicsComputer scienceMathematicsParallel computingAlgorithmChemistryArithmeticMaterials sciencePhysicsQuantum mechanicsPure mathematicsQuantumComposite material
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Publication Info
- Year
- 1989
- Type
- article
- Volume
- 10
- Issue
- 1
- Pages
- 104-111
- Citations
- 959
- Access
- Closed
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Cite This
Marco Häser,
Reinhart Ahlrichs
(1989).
Improvements on the direct SCF method.
Journal of Computational Chemistry
, 10
(1)
, 104-111.
https://doi.org/10.1002/jcc.540100111
Identifiers
- DOI
- 10.1002/jcc.540100111