Accurate Parametrization of the Non-Interacting Kinetic Energy of the Thermal Uniform Gas

ORAL

Abstract

There is currently tremendous interest in the XC properties of a thermal uniform gas.Here we construct an extremely accurate parametrization of the non-interacting kinetic energy for use in thermal density functional studies. Older parameterizations are either relatively crude or violate a simple relation involving the chemical potential. We use machine-learning (kernel ridge regression) to interpolate between the high- and low- temperature limits.

*KB thanks the US DOE for funding.

Presenters

  • Kevin Yang

    • Univ of California - Irvine

Authors

  • Kevin Yang

    • Univ of California - Irvine
  • Kieron Burke

    • Physics and Chemistry, Univ of California - Irvine
    • Chemistry, Univ of California - Irvine
    • University of California Irvine
    • Chemistry, University of California
    • Chemistry, University of California, Irvine
    • University of California, Irvine
    • Univ of California - Irvine
    • Department of Chemistry, University of California-Irvine