Thermal density functional theory: Time-dependent linear response and approximate functionals from the fluctuation-dissipation theorem
Chemical Physics
2016-06-15 v2 Quantum Physics
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 (XC) approximations.
Cite
@article{arxiv.1509.03071,
title = {Thermal density functional theory: Time-dependent linear response and approximate functionals from the fluctuation-dissipation theorem},
author = {Aurora Pribram-Jones and Paul E. Grabowski and Kieron Burke},
journal= {arXiv preprint arXiv:1509.03071},
year = {2016}
}