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Improvements on the direct SCF method
Author(s) -
Häser Marco,
Ahlrichs Reinhart
Publication year - 1989
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540100111
Subject(s) - fock matrix , fock space , matrix (chemical analysis) , density matrix , remainder , decomposition , field (mathematics) , computational science , computational chemistry , hartree–fock method , mathematics , computer science , parallel computing , algorithm , chemistry , arithmetic , materials science , physics , quantum mechanics , pure mathematics , quantum , composite material , organic chemistry
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.