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.

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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