Finding the Right Density from the Wrong Temperature with Thermal Density Functional Theory

ORAL

Abstract

Using the Mermin theorem, we define a correction to the one-body potential that ensures that a calculation performed at some reference temperature generates the exact density at some other desired temperature. We list various properties of this potential and derive a simple approximation for the free energy at the desired temperature. We calculate this effective thermal potential exactly for the two-site Hubbard model, and find that our free-energy approximation is highly accurate under many conditions.

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Presenters

  • Justin Smith

    Mathematics, University of California, Los Angeles

Authors

  • Justin Smith

    Mathematics, University of California, Los Angeles

  • 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