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

Details 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

2010-09-29

arxiv.org/abs/1009.5943v1

Physics

Chemical Physics

Submitted to Journal of Mathematical Chemistry

Scientific paper

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.

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