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- W2018261012 abstract "We study the Kohn-Sham scheme for the calculation of the steady-state linear response $ensuremath{lambda}{n}_{ensuremath{omega}}^{(1)}(mathbf{r})text{cos}text{ }ensuremath{omega}t$ to a harmonic perturbation $ensuremath{lambda}{v}^{(1)}(mathbf{r})text{cos}text{ }ensuremath{omega}t$ that is turned on adiabatically. Although in general the exact exchange-correlation potential ${v}_{text{xc}}(mathbf{r},t)$ cannot be expressed as the functional derivative of a universal functional due to the so-called causality paradox, we show that for a harmonic perturbation the exchange-correlation part of the first-order Kohn-Sham potential $ensuremath{lambda}{v}_{s}^{(1)}(mathbf{r})text{cos}text{ }ensuremath{omega}t$ is given by ${v}_{text{xc}}^{(1)}(mathbf{r})=ensuremath{delta}{K}_{text{xc}}^{(2)}/ensuremath{delta}{n}_{ensuremath{omega}}^{(1)}(mathbf{r})$. ${K}_{text{xc}}^{(2)}$ is the exchange-correlation part of the second-order quasienergy ${K}_{v}^{(2)}$. The Frenkel variation principle implies a stationary principle for ${K}_{v}^{(2)}[{n}_{ensuremath{omega}}^{(1)}]$. We also find an analogous stationary principle and Kohn-Sham scheme in the time-dependent extension of one-matrix functional theory, in which the basic variable is the one-matrix (one-body-reduced density matrix)." @default.
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- W2018261012 date "2009-03-05" @default.
- W2018261012 modified "2023-09-27" @default.
- W2018261012 title "Kohn-Sham scheme for frequency-dependent linear response" @default.
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- W2018261012 doi "https://doi.org/10.1103/physreva.79.032502" @default.
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