线性响应含时密度泛函理论方法用于温稠密物质，含绝热交换关联核
Linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange--correlation kernels
AI总结：
提出一种新的LR-TDDFT方法，结合绝热XC核与KS响应，超越ALDA/AGGA，适用于温稠密物质，并在温稠密氢上验证了其有效性。
摘要：
我们提出了一种新的方法，用于在绝热近似下计算温稠密物质的动态密度响应函数的线性响应含时密度泛函理论（LR-TDDFT），该方法可与Jacob阶梯上任何可用的交换关联（XC）泛函以及不同温度区间配合使用。该方法的主要新颖之处在于，它能够超越绝热局域密度近似（ALDA）和广义LDA（AGGA），同时保持扩展系统中Kohn-Sham（KS）响应函数与绝热XC核之间的自洽性。该方法的关键要素是将直接微扰方法得到的绝热XC核与使用KS轨道的标准LR-TDDFT方法得到的宏观动态KS响应相结合。我们以温稠密氢为例展示了该方法的应用，对其进行了KS密度响应函数、RPA结果、总密度响应函数以及绝热XC核的详细分析。该分析采用LDA、GGA和meta-GGA级别的近似来描述XC效应。所提出的方法可直接应用于无序系统，如液态金属、温稠密物质和稠密等离子体。
英文摘要：
We present a new methodology for the linear-response time-dependent density functional theory (LR-TDDFT) calculation of the dynamic density response function of warm dense matter in an adiabatic approximation that can be used with any available exchange-correlation (XC) functional across Jacob's Ladder and across temperature regimes. The main novelty of the presented approach is that it can go beyond the adiabatic local density approximation (ALDA) and generalized LDA (AGGA) while preserving the self-consistence between the Kohn-Sham (KS) response function and adiabatic XC kernel for extended systems. The key ingredient for the presented method is the combination of the adiabatic XC kernel from the direct perturbation approach with the macroscopic dynamic KS response from the standard LR-TDDFT method using KS orbitals. We demonstrate the application of the method for the example of warm dense hydrogen, for which we perform a detailed analysis of the KS density response function, the RPA result, the total density response function and of the adiabatic XC kernel. The analysis is performed using LDA, GGA, and meta-GGA level approximations for the XC effects. The presented method is directly applicable to disordered systems such as liquid metals, warm dense matter, and dense plasmas.
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