频变线性响应的Kohn-Sham格式
Kohn-Sham scheme for frequency dependent linear response
摘要：
我们研究的Kohn-Sham计划的计算稳态的线性响应的谐波微扰，这是打开的。虽然在一般情况下，确切的时间依赖的交换相关势不能表示为一个通用的功能，由于所谓的因果悖论的功能衍生物，我们表明，对于谐波扰动的交换相关部分的一阶Kohn-Sham潜在的$v_s^{(1)}(r) \cos(ωt)$是由$v_{xc}^{(1)}(r) = δK_{xc}^{(2)}/δn^{(1)}(r)$。$K_{xc}^{(2)}$是二阶准能$K_v^{(2)}$的交换相关部分。Frenkel变分原理隐含了二阶准能的定态原理。在单矩阵泛函理论的含时扩展中，我们也发现了类似的驻值原理和KS格式，其中基本变量是单矩阵（单体约化密度矩阵）.
英文摘要：
We study the Kohn-Sham scheme for the calculation of the steady state linear response to a harmonic perturbation that is turned on adiabatically. Although in general the exact time dependent exchange-correlation potential 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 $v_s^{(1)}(r) \cos(ωt)$ is given by $v_{xc}^{(1)}(r) = δK_{xc}^{(2)}/δn^{(1)}(r)$. $K_{xc}^{(2)}$ is the exchange-correlation part of the second-order quasienergy $K_v^{(2)}$. The Frenkel variation principle implies a stationary principle for the second-order quasienergy. We also find an analogous stationary principle and KS 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).
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