Differential virial theorem in density-functional theory in terms of the Pauli potential for spherically symmetric electron densities: Illustrative example for the family of Be-like atomic ions

被引:7
|
作者
March, N. H. [1 ,2 ]
Nagy, A. [3 ]
机构
[1] Univ Antwerp, Dept Phys, B-2020 Antwerp, Belgium
[2] Univ Oxford, Oxford, England
[3] Univ Debrecen, Dept Theoret Phys, H-4010 Debrecen, Hungary
关键词
D O I
10.1103/PhysRevA.78.044501
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
The differential virial theorem relates the force -partial derivative V/partial derivative r associated with the one-body potential V(r) of density-functional theory to the Laplacian del(2)n of the ground-state density n(r) and to a quantity z(s)(r) involving the kinetic energy density tensor t(alpha beta)(r). Having the concept of the Pauli potential V-P(r), z(s) is derived for spherically symmetric ground-state densities n(r) in terms of the von Weizsacker kinetic energy density and the first derivative of V-P(r). z(s) is related solely to the gradient kinetic energy density t(G)(r) for Be-like atomic ions.
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