Differential equation for the Dirac single-particle first-order density matrix in terms of the ground-state electron density

N. H. March, T. Gál, and I. A. Howard
Phys. Rev. A 81, 064503 – Published 22 June 2010

Abstract

The March-Suhai (MS) partial differential equation for the Dirac density matrix γs(r,r), proved for one- and two-level occupancies, involves both the ground-state density n(r), with its low-order derivatives, and the positive definite kinetic energy density ts(r). Here, we examine the relation between the equation of motion for γs(r,r), with input now being the one-body potential of density-functional theory, and the MS equation. The important link is the differential virial theorem, which can be used to remove ts(r) from the MS differential equation. For multiple occupancy, the Pauli potential enters in an important manner. In one dimension, however, the appearance of the Pauli potential can be avoided, obtaining a necessary condition for γs(x,x) to satisfy for arbitrary level occupancy, in the form of a MS-type differential equation.

  • Received 9 October 2009

DOI:https://doi.org/10.1103/PhysRevA.81.064503

©2010 American Physical Society

Authors & Affiliations

N. H. March1, T. Gál2, and I. A. Howard3

  • 1Department of Physics, University of Antwerp, B-2020 Antwerp, Belgium, and Oxford University, Oxford, UK
  • 2Section of Theoretical Physics, Institute of Nuclear Research of the Hungarian Academy of Sciences, H-4001 Debrecen, Hungary
  • 3Department of Chemistry, Free University of Brussels (VUB), B-1050 Brussel, Belgium

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Issue

Vol. 81, Iss. 6 — June 2010

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