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• W2080585259 abstract "We show that introducing pseudospectral (PS) methodology into local space approximation (LSA) treatments reduces the scaling with system size by a factor of N, N being a measure of size, at both Hartree-Fock and correlated levels. Efficient ways to organize Hartree-Fock calculations, avoiding storage of full and local space two-electron integrals, are presented. A similar analysis applies if the PS approach is replaced by so-called resolution of the identity integral evaluation. The possibility of major savings of computer time, unique to LSA calculations and due to the rapid fall-off of density matrix elements with interatomic distance, is discussed." @default.
• W2080585259 created "2016-06-24" @default.
• W2080585259 creator A5002727198 @default.
• W2080585259 creator A5056897020 @default.
• W2080585259 date "1996-12-01" @default.
• W2080585259 modified "2023-09-23" @default.
• W2080585259 title "Local quantum chemistry. Incorporation of pseudospectral methodology into the local space approximation" @default.
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• W2080585259 doi "https://doi.org/10.1016/s0009-2614(96)01196-7" @default.
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