Pair-correlation effect and virial theorem in the self-consistent density-functional theory

J. Y. Hsu; C. H. Lin; C. Y. Cheng

doi:10.1103/PhysRevA.71.052502

Pair-correlation effect and virial theorem in the self-consistent density-functional theory

J. Y. Hsu, C. H. Lin, C. Y. Cheng

Department of Photonics

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

Abstract

The self-consistent derivation of density-functional theory by cluster expansion gives each electron half of the interaction energy. The pair correlation effect maximizing the probability of particle separation recovers a missing energy that increases with the total number of electrons. It provides the first evidence that the virial theorem holds true for atomic and molecular systems. The 3d finite element method calculation of water molecule is also presented.

Original language	English
Article number	052502
Journal	Physical Review A - Atomic, Molecular, and Optical Physics
Volume	71
Issue number	5
DOIs	https://doi.org/10.1103/PhysRevA.71.052502
Publication status	Published - 2005 May 1

All Science Journal Classification (ASJC) codes

Atomic and Molecular Physics, and Optics

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10.1103/PhysRevA.71.052502

Cite this

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abstract = "The self-consistent derivation of density-functional theory by cluster expansion gives each electron half of the interaction energy. The pair correlation effect maximizing the probability of particle separation recovers a missing energy that increases with the total number of electrons. It provides the first evidence that the virial theorem holds true for atomic and molecular systems. The 3d finite element method calculation of water molecule is also presented.",

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Pair-correlation effect and virial theorem in the self-consistent density-functional theory

Abstract

All Science Journal Classification (ASJC) codes

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