Virial theorem in the Kohn-Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies

A. Rodriguez; P.W. Ayers; A.W. Gotz; F.L. Castillo-Alvarado

doi:10.1063/1.3160670

Virial theorem in the Kohn-Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies

A. Rodriguez, P.W. Ayers, A.W. Gotz, F.L. Castillo-Alvarado

Theoretical Chemistry

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Abstract

A new approach for computing the atom-in-molecule [quantum theory of atoms in molecule (QTAIM)] energies in Kohn-Sham density-functional theory is presented and tested by computing QTAIM energies for a set of representative molecules. In the new approach, the contribution for the correlation-kinetic energy (T

Original language	English
Pages (from-to)	021101
Number of pages	4
Journal	Journal of Chemical Physics
Volume	131
Issue number	2
DOIs	https://doi.org/10.1063/1.3160670
Publication status	Published - 2009

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abstract = "A new approach for computing the atom-in-molecule [quantum theory of atoms in molecule (QTAIM)] energies in Kohn-Sham density-functional theory is presented and tested by computing QTAIM energies for a set of representative molecules. In the new approach, the contribution for the correlation-kinetic energy (T",

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AU - Castillo-Alvarado, F.L.

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Virial theorem in the Kohn-Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies

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