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

Aurora Pribram-Jones, Paul E. Grabowski, and Kieron Burke

Phys. Rev. Lett. 116, 233001 – Published 8 June 2016

Abstract

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. This produces a natural method for generating new thermal exchange-correlation approximations.

Received 10 September 2015

DOI:https://doi.org/10.1103/PhysRevLett.116.233001

Physics Subject Headings (PhySH)

Time-dependent DFT

Atomic, Molecular & Optical

Authors & Affiliations

Aurora Pribram-Jones^1,2,*, Paul E. Grabowski³, and Kieron Burke^4,3

¹Lawrence Livermore National Laboratory, Livermore, California 94550, USA
²Department of Chemistry, University of California, Berkeley, California 94720, USA
³Department of Physics and Astronomy, University of California, Irvine, California 92697, USA
⁴Department of Chemistry, University of California, Irvine, California 92697, USA