Electron-pair-density based approach to density functional theory

ORAL

Abstract

We propose a nonlocal density functional approximation motivated by consideration of the electron-pair-density. The fully interacting exchange correlation hole is approximated from the Slater electron-pair-density by utilizing coupling constant integration and the pair density as a function of coupling constant in the homogeneous electron gas. The electron-pair-density evaluated for closed shell configurations of spherical external potentials will be compared to exact results and approximate results from local density approximations. The electron-pair-density leads straightforwardly by integration to a density and its corresponding interaction energy. These quantities as a function of coupling constant allow us to discuss the quality of our approximation to the Hohenberg-Kohn functional at series of test densities drawn from spherical systems.

*Research sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory and by the Division of Materials Science and Engineering, Office of Basic Energy Science of the US Department of Energy, managed by UT-Battelle

Authors

  • Markus Daene

    • Oak RIdge National Laboratory
  • Donald Nicholson

    • ORNL
    • Oak Ridge National Laboratory