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arxiv: 1509.03071 · v2 · pith:7AKJXMU3new · submitted 2015-09-10 · ⚛️ physics.chem-ph · quant-ph

Thermal density functional theory: Time-dependent linear response and approximate functionals from the fluctuation-dissipation theorem

classification ⚛️ physics.chem-ph quant-ph
keywords thermaldensityexchange-correlationfunctionaltddfttheoremtheorytime-dependent
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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.

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