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Title: Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation

Journal Article · · Physical Review B
 [1];  [2];  [3]
  1. Univ. of California, Irvine, CA (United States). Dept. of Physics and Astronomy
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of California, Berkeley, CA (United States). Dept. of Chemistry
  3. Univ. of California, Irvine, CA (United States). Dept. of Physics and Astronomy; Univ. of California, Irvine, CA (United States). Dept. of Chemistry
+ Show Author Affiliations

Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard dimer, we calculate the exact many-body energies and the exact Mermin-Kohn-Sham functionals for this system and extract the exact XC free energy. For moderate temperatures and weak correlation, we find this approximation to be excellent. Here we extract various exact free-energy correlation components and the exact adiabatic connection formula.

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC52-07NA27344; FG02-97ER25308; DGE-1321846; FG02-08ER46496
OSTI ID:
1389961
Alternate ID(s):
OSTI ID: 1257008
Report Number(s):
LLNL-JRNL-693045; PRBMDO
Journal Information:
Physical Review B, Vol. 93, Issue 24; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 25 works
Citation information provided by
Web of Science

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Cited By (6)

Finite Temperatures by Means of Zero Kelvin Kohn-Sham Formalism of Density-Functional Theory journal July 2019
Exact ensemble density functional theory for excited states in a model system: Investigating the weight dependence of the correlation energy journal January 2017
Exploring weight-dependent density-functional approximations for ensembles in the Hubbard dimer journal July 2018
Spectroscopy of the Hubbard dimer: the spectral potential journal August 2018
Exploring weight-dependent density-functional approximations for ensembles in the Hubbard dimer text January 2018
Spectroscopy of the Hubbard dimer: the spectral potential text January 2018

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY