Exchange and correlation in finite-temperature TDDFT

John J. Rehr () and Joshua J. Kas
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John J. Rehr: Dept. of Physics, BOX 351560, Univ. of Washington
Joshua J. Kas: Dept. of Physics, BOX 351560, Univ. of Washington

The European Physical Journal B: Condensed Matter and Complex Systems, 2018, vol. 91, issue 7, 1-5

Abstract: Abstract We discuss the finite-temperature generalization of time-dependent density functional theory (TDDFT). The theory is directly analogous to that at temperature T = 0. For example, the finite-T TDDFT exchange-correlation kernel fxc(T, n) in the local density approximation can again be expressed as a density derivative of the exchange correlation potential fxc(T, n) = [∂vxc(T, n)∕∂n]δ(r − r′), where n = N∕V is the electron number density. An approximation for the kernel fxc(T, n) is obtained from the finite-T generalization of the retarded cumulant expansion applied to the homogeneous electron gas. Results for fxc and the loss function are presented for a wide range of temperatures and densities including the warm dense matter regime, where T ≈ TF, the electron degeneracy temperature. The theory also permits a physical interpretation of the exchange and correlation contributions to the theory.

Date: 2018
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DOI: 10.1140/epjb/e2018-90063-3

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