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Analytical Density-Dependent Representations of Hartree-Fock Atomic Potentials

L. Pacios
Journal / Anthology

Journal of Computational Chemistry
Year: 1993
Volume: 14
Issue: 4
Page range: 410-421

A procedure to represent atomic electron charge densities (L. Fernandez Pacios, J. Phys. Chem., 95, 10653 (1991); J. Phys. Chem, 96, 7294 (1992) is here generalized to obtain simple analytical functions for potential energy contributions. Based upon suitable functions to describe atomic electron densities in a physically meaningful form, the procedure is developed to define density dependent analytical expressions for the electrostatic (classical) and exchange (quantum) potentials by means of proper approximate functionals. Calculations of correlation energies by using various density-functional approaches are also performed. The whole scheme is used to represent Hartree-Fock limit atomic wave functions by Clementi-Roetti. This way, a set of analytically simple, nonbasis set-dependent functions are defined with the aim to be further implemented in energy decomposition schemes for molecular interactions studies using atomic instead of electronic building blocks.

*Science > Physics > Quantum Physics