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Title: Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem

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

We present that the van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. Finally, this produces a natural method for generating new thermal exchange-correlation approximations.

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC52-07NA27344; FG02-97ER25308
OSTI ID:
1389980
Alternate ID(s):
OSTI ID: 1256152
Report Number(s):
LLNL-JRNL-689945; PRLTAO
Journal Information:
Physical Review Letters, Vol. 116, Issue 23; ISSN 0031-9007
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 44 works
Citation information provided by
Web of Science

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Cited By (5)

Finite Temperatures by Means of Zero Kelvin Kohn-Sham Formalism of Density-Functional Theory journal July 2019
The static local field correction of the warm dense electron gas: An ab initio path integral Monte Carlo study and machine learning representation journal November 2019
Functional theories of thermoelectric phenomena journal December 2016
Functional theories of thermoelectric phenomena text January 2016
Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions text January 2017

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