Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session P01: Materials at Extreme Conditions: Theory and Simulations
2:30 PM–5:30 PM,
Wednesday, March 7, 2018
LACC Room: 150A
Sponsoring Units: GSCCM DMP DCOMP
Chair: Nir Goldman, Lawrence Livermore National Laboratory
Abstract: P01.00008 : Finding the Right Density from the Wrong Temperature with Thermal Density Functional Theory*
3:54 PM–4:06 PM
(Chemistry, University of California, Irvine)
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.
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