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

Juan I. Rodríguez | Zendy; Paul W. Ayers | Zendy; Andreas W. Götz | Zendy; F.L. Castillo-Alvarado | Zendy

Open Access

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

Author(s) -

Juan I. Rodríguez,

Paul W. Ayers,

Andreas W. Götz,

F.L. Castillo-Alvarado

Publication year - 2009

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.3160670

Subject(s) - virial theorem , kohn–sham equations , atoms in molecules , density functional theory , orbital free density functional theory , formalism (music) , kinetic energy , atom (system on chip) , molecule , physics , quantum mechanics , atomic theory , quantum , atomic physics , time dependent density functional theory , electron , art , musical , galaxy , computer science , visual arts , embedded system

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 (

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