Molecular kohn-Sham exchange correlation potential from correlated ab initio electron density.

O.V. Gritsenko, R. van Leeuwen, E.J. Baerends

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Abstract

The molecular Kohn-Sham (KS) exchange-correlation potential vxc has been constructed for LiH from the correlated ab initio density ρ by means of the simple iterative procedure developed by van Leeuwen and Baerends [Phys. Rev. A 49, 2421 (1994)]. The corresponding KS energy characteristics, such as the kinetic energy of noninteracting particles Ts, kinetic part of the exchange-correlation energy Tc, and energy of the highest occupied molecular orbital εN, have been obtained with reasonable accuracy. A relation between the form of vxc and the electronic structure of LiH has been discussed. Test calculations for the two-electron H2 molecule have shown the efficiency of the procedure. © 1995 The American Physical Society.
Original languageEnglish
Pages (from-to)1870-1874
JournalPhysical Review A. Atomic, Molecular and Optical Physics
Volume52
DOIs
Publication statusPublished - 1995

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