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Summation of Coulombic interactions in a Gaussian basis

Authors
Journal
Physics Letters A
0375-9601
Publisher
Elsevier
Publication Date
Volume
77
Issue
1
Identifiers
DOI: 10.1016/0375-9601(80)90638-6

Abstract

Abstract A general expression is explicitly derived which allows an efficient calculation of Coulomb interactions, especially of the Hartree energy, and of matrix elements in a localized basis in crystals. The relevant densities and wavefunctions are assumed to be expanded in terms of gaussians at arbitrary sites.

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