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:
-
- Univ. of California, Irvine, CA (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of California, Berkeley, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (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:
- 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. https://doi.org/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. https://doi.org/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}
}
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Works referencing / citing this record:
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