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.

*NSF Graduate Research fellowship program under Award No. DGE-1321846. US Department of Energy (DOE), Office of Science, Basic Energy Sciences under Award No. DE-FG02-08ER46496.

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