arXiv:1509.03071 · Physical Review Letters

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

Aurora Pribram−Jones, Paul Grabowski, Kieron Burke

Published Jun 8, 2016• 80 citations

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.

DOI: 10.1103/physrevlett.116.233001

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