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Title: Exact conditions on the temperature dependence of density functionals

Journal Article · · Physical Review B
 [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)
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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.

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC52-07NA27344; DE14-017426
OSTI ID:
1389943
Alternate ID(s):
OSTI ID: 1253430
Report Number(s):
LLNL-JRNL-693119; PRBMDO
Journal Information:
Physical Review B, Vol. 93, Issue 19; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 20 works
Citation information provided by
Web of Science

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Cited By (7)

Warming Up Density Functional Theory book November 2017
Hohenberg–Kohn Theorems for Interactions, Spin and Temperature journal September 2019
Importance of finite-temperature exchange correlation for warm dense matter calculations journal June 2016
The importance of finite-temperature exchange-correlation for warm dense matter calculations text January 2016
Nonempirical Semi-local Free-Energy Density Functional for Matter Under Extreme Conditions text January 2016
Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions text January 2017
Hohenberg-Kohn theorems for interactions, spin and temperature text January 2019

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY