Thermal Density Functional Theory: TimeDependent Linear Response and Approximate Functionals from the FluctuationDissipation Theorem
We present that the van Leeuwen proof of linearresponse timedependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the GrossKohn relation, the exchangecorrelation kernel of TDDFT, and fluctuation dissipation theorem for DFT. Finally, this produces a natural method for generating new thermal exchangecorrelation approximations.
 Authors:

^{[1]};
^{[2]};
^{[3]}
 Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of California, Berkeley, CA (United States). Department of Chemistry
 Univ. of California, Irvine, CA (United States). Dept. of Physics and Astronomy
 Univ. of California, Irvine, CA (United States). Dept. of Chemistry and Dept. of Physics and Astronomy
 Publication Date:
 Report Number(s):
 LLNLJRNL689945
Journal ID: ISSN 00319007; PRLTAO
 Grant/Contract Number:
 AC5207NA27344; FG0297ER25308
 Type:
 Accepted Manuscript
 Journal Name:
 Physical Review Letters
 Additional Journal Information:
 Journal Volume: 116; Journal Issue: 23; Journal ID: ISSN 00319007
 Publisher:
 American Physical Society (APS)
 Research Org:
 Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
 Sponsoring Org:
 USDOE
 Country of Publication:
 United States
 Language:
 English
 Subject:
 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
 OSTI Identifier:
 1389980
 Alternate Identifier(s):
 OSTI ID: 1256152
PribramJones, Aurora, Grabowski, Paul E., and Burke, Kieron. Thermal Density Functional Theory: TimeDependent Linear Response and Approximate Functionals from the FluctuationDissipation Theorem. United States: N. p.,
Web. doi:10.1103/PhysRevLett.116.233001.
PribramJones, Aurora, Grabowski, Paul E., & Burke, Kieron. Thermal Density Functional Theory: TimeDependent Linear Response and Approximate Functionals from the FluctuationDissipation Theorem. United States. doi:10.1103/PhysRevLett.116.233001.
PribramJones, Aurora, Grabowski, Paul E., and Burke, Kieron. 2016.
"Thermal Density Functional Theory: TimeDependent Linear Response and Approximate Functionals from the FluctuationDissipation Theorem". United States.
doi:10.1103/PhysRevLett.116.233001. https://www.osti.gov/servlets/purl/1389980.
@article{osti_1389980,
title = {Thermal Density Functional Theory: TimeDependent Linear Response and Approximate Functionals from the FluctuationDissipation Theorem},
author = {PribramJones, Aurora and Grabowski, Paul E. and Burke, Kieron},
abstractNote = {We present that the van Leeuwen proof of linearresponse timedependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the GrossKohn relation, the exchangecorrelation kernel of TDDFT, and fluctuation dissipation theorem for DFT. Finally, this produces a natural method for generating new thermal exchangecorrelation approximations.},
doi = {10.1103/PhysRevLett.116.233001},
journal = {Physical Review Letters},
number = 23,
volume = 116,
place = {United States},
year = {2016},
month = {6}
}
Works referenced in this record:
SelfConsistent Equations Including Exchange and Correlation Effects
journal, November 1965
journal, November 1965
 Kohn, W.; Sham, L. J.
 Physical Review, Vol. 140, Issue 4A, p. A1133A1138