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

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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 languageEnglish
Pages (from-to)021101
Number of pages4
JournalJournal of Chemical Physics
Volume131
Issue number2
DOIs
Publication statusPublished - 2009

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