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Title: Exact conditions on the temperature dependence of density functionals

Abstract

Universal exact conditions guided the construction of most ground-state density functional approximations in use today. Here, we derive the relation between the entropy and Mermin free energy density functionals for thermal density functional theory. Both the entropy and sum of kinetic and electron-electron repulsion functionals are shown to be monotonically increasing with temperature, while the Mermin functional is concave downwards. Analogous relations are found for both exchange and correlation. The importance of these conditions is illustrated in two extremes: the Hubbard dimer and the uniform gas.

Authors:
 [1];  [1];  [1];  [2]
  1. Univ. of California, Irvine, CA (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of California, Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1389943
Alternate Identifier(s):
OSTI ID: 1253430
Report Number(s):
LLNL-JRNL-693119
Journal ID: ISSN 2469-9950; PRBMDO
Grant/Contract Number:  
AC52-07NA27344; DE14-017426
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 93; Journal Issue: 19; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Burke, K., Smith, J. C., Grabowski, P. E., and Pribram-Jones, A.. Exact conditions on the temperature dependence of density functionals. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.93.195132.
Burke, K., Smith, J. C., Grabowski, P. E., & Pribram-Jones, A.. Exact conditions on the temperature dependence of density functionals. United States. doi:10.1103/PhysRevB.93.195132.
Burke, K., Smith, J. C., Grabowski, P. E., and Pribram-Jones, A.. Sun . "Exact conditions on the temperature dependence of density functionals". United States. doi:10.1103/PhysRevB.93.195132. https://www.osti.gov/servlets/purl/1389943.
@article{osti_1389943,
title = {Exact conditions on the temperature dependence of density functionals},
author = {Burke, K. and Smith, J. C. and Grabowski, P. E. and Pribram-Jones, A.},
abstractNote = {Universal exact conditions guided the construction of most ground-state density functional approximations in use today. Here, we derive the relation between the entropy and Mermin free energy density functionals for thermal density functional theory. Both the entropy and sum of kinetic and electron-electron repulsion functionals are shown to be monotonically increasing with temperature, while the Mermin functional is concave downwards. Analogous relations are found for both exchange and correlation. The importance of these conditions is illustrated in two extremes: the Hubbard dimer and the uniform gas.},
doi = {10.1103/PhysRevB.93.195132},
journal = {Physical Review B},
number = 19,
volume = 93,
place = {United States},
year = {Sun May 15 00:00:00 EDT 2016},
month = {Sun May 15 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 6 works
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965