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Title: Hypervirial theorems and scaling relations in density functional theory
Authors: Ghosh, Swapan K
Keywords: Theoretical chemistry;Density functional calculations;Hypervirial theorem
Issue Date: Aug-2014
Publisher: NISCAIR-CSIR, India
Abstract: Within the framework of density functional theory, a hypervirial theorem for an operator is shown to be given by ∫dr (r)1/2 [µ, ] (r)1/2 = 0, where (r) is the single particle electron density of a many-electron system. The chemical potential operator µ expressed as either a multiplicative or a differential operator, depending on the variant of DFT, is shown to yield equivalent results. The consequence of using approximate forms of the energy density functionals are discussed and for special cases of the operator , the virial theorem in DFT is recovered. Generalised scaling relations for the energy density functionals are obtained and the implications towards tensor virial theorem are discussed.
Page(s): 936-939
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.53A(08-09) [August-September 2014]

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