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arXiv 1509.03071physics.chem-phquant-ph
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Thermal density functional theory: Time-dependent linear response and approximate functionals from the fluctuation-dissipation theorem

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

英文摘要:

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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