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

Abstract

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.

Authors:
 [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
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1389980
Alternate Identifier(s):
OSTI ID: 1256152
Report Number(s):
LLNL-JRNL-689945
Journal ID: ISSN 0031-9007; PRLTAO
Grant/Contract Number:  
AC52-07NA27344; FG02-97ER25308
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 116; Journal Issue: 23; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Pribram-Jones, Aurora, Grabowski, Paul E., and Burke, Kieron. Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem. United States: N. p., 2016. Web. doi:10.1103/PhysRevLett.116.233001.
Pribram-Jones, Aurora, Grabowski, Paul E., & Burke, Kieron. Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem. United States. doi:10.1103/PhysRevLett.116.233001.
Pribram-Jones, Aurora, Grabowski, Paul E., and Burke, Kieron. Wed . "Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem". United States. doi:10.1103/PhysRevLett.116.233001. https://www.osti.gov/servlets/purl/1389980.
@article{osti_1389980,
title = {Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem},
author = {Pribram-Jones, Aurora and Grabowski, Paul E. and Burke, Kieron},
abstractNote = {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.},
doi = {10.1103/PhysRevLett.116.233001},
journal = {Physical Review Letters},
number = 23,
volume = 116,
place = {United States},
year = {Wed Jun 08 00:00:00 EDT 2016},
month = {Wed Jun 08 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 10 works
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Works referenced in this record:

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