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Title
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Towards an exact orbital-free single-particle kinetic energy density for the inhomogeneous electron liquid in the Be atom
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Author
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Abstract
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| 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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Language
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English
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Source (journal)
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Physics and chemistry of liquids. - London
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Publication
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London
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2011
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ISSN
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0031-9104
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DOI
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10.1080/00319104.2010.518283
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Volume/pages
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49
:5
(2011)
, p. 693-697
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ISI
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000299701600013
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Full text (Publisher's DOI)
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