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

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

Research output: Contribution to journalArticlepeer-review

8 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 languageEnglish
Article number052502
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume71
Issue number5
DOIs
Publication statusPublished - 2005 May 1

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics

Fingerprint Dive into the research topics of 'Pair-correlation effect and virial theorem in the self-consistent density-functional theory'. Together they form a unique fingerprint.

Cite this