pith. sign in

arxiv: 1009.5943 · v1 · pith:BWDI44Z3new · submitted 2010-09-29 · ⚛️ physics.chem-ph

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

classification ⚛️ physics.chem-ph
keywords densityatomelectronenergykineticmarchphyspotential
0
0 comments X
read the original 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 n'(r)/n(r), no high-order gradients entering for the spherical Be atom.

This paper has not been read by Pith yet.

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.