An alternative computational strategy for direct-space Hartree-Fock calculations on extended model chains

Joseph Delhalle, [No Value] HARRIS

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

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.
langue originaleAnglais
Pages (de - à)219-229
Nombre de pages11
journalInternational Journal of Quantum Chemistry
Volume27
Numéro de publication2
Les DOIs
Etat de la publicationPublié - 1985

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