Title
Towards an exact orbital-free single-particle kinetic energy density for the inhomogeneous electron liquid in the Be atom Towards an exact orbital-free single-particle kinetic energy density for the inhomogeneous electron liquid in the Be atom
Author
Faculty/Department
Faculty of Sciences. Chemistry
Faculty of Sciences. Physics
Publication type
article
Publication
London ,
Subject
Physics
Chemistry
Source (journal)
Physics and chemistry of liquids. - London
Volume/pages
49(2011) :5 , p. 693-697
ISSN
0031-9104
ISI
000299701600013
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Holas and March [Phys. Rev. A51, 2040 (1995)] wrote the gradient of the one-body potential V(r) in terms of low-order derivatives of the idempotent Dirac density matrix built from a single Slater determinant of Kohn-Sham orbitals. Here, this is first combined with the study of Dawson and March [J. Chem. Phys. 81, 5850 (1984)] to express the single-particle kinetic energy density of the Be atom ground-state in terms of both the electron density n(r) and potential V(r). While this is the more compact formulation, we then, by removing V(r), demonstrate that the ratio t(r)/n(r) depends, though non-locally, only on the single variable n0(r)/n(r), no high-order gradients entering for the spherical Be atom.
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