TY - JOUR

T1 - Towards an exact orbital-free single-particle kinetic energy density for the inhomogeneous electron liquid in the Be atom

AU - Krishtal, A.

AU - March, N. H.

AU - van Alsenoy, C.

N1 - Funding Information:
N.H. March completed his contribution to this article at ICTP, Trieste, and he thanks Professor V.E.K. Kravtsov for generous hospitality during his stay. He wishes to acknowledge recent valuable discussions on the general area embraced in the present study with A. Akbari, T. Gál, I.A. Howard and A. Nagy. He also acknowledges partial financial support made possible by Professors D. Lamoen and C.V.A. through the University of Antwerp grant BOF-NOI. A. Krishtal is grateful to the Research Foundation Flanders (FWO) for a postdoctoral position.

PY - 2011/9

Y1 - 2011/9

N2 - 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 n'(r)/n(r), no high-order gradients entering for the spherical Be atom.

AB - 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 n'(r)/n(r), no high-order gradients entering for the spherical Be atom.

KW - Electron density n

KW - Gradient quotient n'/n

KW - Orbital-free kinetic energy

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U2 - 10.1080/00319104.2010.518283

DO - 10.1080/00319104.2010.518283

M3 - Letter

AN - SCOPUS:80052151319

VL - 49

SP - 693

EP - 697

JO - Physics and Chemistry of Liquids

JF - Physics and Chemistry of Liquids

SN - 0031-9104

IS - 5

ER -