Get access
Advertisement

Conditions on the Kohn–Sham kinetic energy and associated density

Authors

  • S. B. Trickey,

    Corresponding author
    1. Quantum Theory Project, Departments of Physics and of Chemistry, University of Florida, Gainesville, FL 32611
    • Quantum Theory Project, Departments of Physics and of Chemistry, University of Florida, Gainesville, FL 32611
    Search for more papers by this author
  • V. V. Karasiev,

    Corresponding author
    1. Quantum Theory Project, Departments of Physics and of Chemistry, University of Florida, Gainesville, FL 32611
    2. Centro de Qumica, Instituto Venezolano de Investigaciones Cientficas, Apartado 21827, Caracas 1020-A, Venezuela
    • Centro de Qumica, Instituto Venezolano de Investigaciones Cientficas, Apartado 21827, Caracas 1020-A, Venezuela
    Search for more papers by this author
  • R. S. Jones

    1. Department of Physics, Loyola College in Maryland, 4501 N. Charles Street, Baltimore, MD 21210
    Search for more papers by this author

Abstract

Effective, explicitly density-dependent (i.e., orbital-free) approximations to the Kohn–Sham kinetic energy functional Ts remain elusive. In the course of developing such functionals in collaboration with Frank Harris, various issues have arisen that have gone unaddressed. We consider four of them here: positivity of the KS kinetic energy density, supposed requirements on its functional dependence, the use of cutoffs to insure positivity, and the role of the Coulomb virial theorem in the asymptotic analysis of Ts. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009

Get access to the full text of this article

Ancillary