Exact conditions on the temperature dependence of density functionals
Journal Article
·
· Physical Review B
- Univ. of California, Irvine, CA (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of California, Berkeley, CA (United States)
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
Cited by: 20 works
Citation information provided by
Web of Science
Web of Science
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 |
Similar Records
Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation
Linear response time-dependent density functional theory of the Hubbard dimer
(Spin-)density-functional theory for open-shell systems: Exact magnetization density functional for the half-filled Hubbard trimer
Journal Article
·
Tue Jun 14 00:00:00 EDT 2016
· Physical Review B
·
OSTI ID:1389943
Linear response time-dependent density functional theory of the Hubbard dimer
Journal Article
·
Mon Jul 02 00:00:00 EDT 2018
· European Physical Journal. B, Condensed Matter and Complex Systems
·
OSTI ID:1389943
+1 more
(Spin-)density-functional theory for open-shell systems: Exact magnetization density functional for the half-filled Hubbard trimer
Journal Article
·
Thu Jul 25 00:00:00 EDT 2019
· Physical Review A
·
OSTI ID:1389943