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An alternative computational strategy for direct space hartree–fock calculations on extended model chains
Author(s) -
Delhalle Joseph,
Harris Frank E.
Publication year - 1985
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560270212
Subject(s) - formalism (music) , hartree–fock method , lattice (music) , fock space , fourier transform , linear combination of atomic orbitals , hartree , computational chemistry , quantum mechanics , physics , statistical physics , density functional theory , chemistry , art , musical , basis set , acoustics , visual arts
Based on previous analyses of slowly convergent exchange lattice sums entering the configuration space restricted Hartree–Fock–Roothaan scheme for chain systems, an alternative computational strategy is developed. Within the present formalism, the traditionally used finite Fourier transform of k ‐dependent LCAO density matrices are by‐passed and an advantageous computational organization is obtained.