Use of the differential virial theorem to estimate the spatial variation of the exchange-correlation force -∂ VXC (r) ∂r in the ground states of the spherical atoms He and Be

F. Bogár, Ferenc Bartha, Norman H. March

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2 Citations (Scopus)

Abstract

We use the differential virial theorem (DVT) directly to display the approximate spatial dependence of the exchange-correlation (XC) force in He and Be, applying an exact integral constraint on the XC force, recently established by March and Nagy. In He, an analytic ground-state density n (r), combined with the DVT plus the von Weizsäcker single-particle kinetic energy, suffices to determine an approximate XC force. For Be, the XC force is calculated for the semiempirical fine-tuned Hartree-Fock density, as proposed by Cordero. However, for the single-particle kinetic energy, following Dawson and March, a phase θ (r) must be obtained by solving numerically a nonlinear pendulumlike equation.

Original languageEnglish
Article number014501
JournalPhysical Review A
Volume79
Issue number1
DOIs
Publication statusPublished - Jan 5 2009

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virial theorem
ground state
estimates
atoms
kinetic energy
nonlinear equations

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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