Long-range charge transfer excited states are notoriously badly underestimated in time-dependent density functional theory (TDDFT). We resolve how {\it exact} TDDFT captures charge transfer between open-shell species: in particular the role of the step in the ground-state potential, and the severe frequency-dependence of the exchange-correlation kernel. An expression for the latter is derived, that becomes exact in the limit that the charge-transfer excitations are well-separated from other excitations. The exchange-correlation kernel has the task of undoing the static correlation in the ground state introduced by the step, in order to accurately recover the physical charge-transfer states.
Comparative study of unscreened and screened molecular static linear polarizability in the Hartree-Fock, hybrid-density functional, and density functional models
Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions
Benchmarking and contrasting exchange-correlation functional differences in response to static correlation in unrestricted Kohn-Sham and a hybrid 1-electron reduced density matrix functional theory
Adding Temperature to the Adiabatic Connection: Hybrid Functionals for Static and Dynamic Correlation
Arnold Sommerfeld Centre for Theoretical Physics, Ludwig-Maximilians-Universität München（路德维希-马克西米利安慕尼黑大学阿诺德·索末菲理论物理中心）；Department of Computer Science, Oslo Metropolitan University（奥斯陆都市大学计算机系）；Department of Physical Chemistry, University of Geneva（日内瓦大学物理化学系）
Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes
我们提出了将精确交换结合到热辅助占据密度泛函理论（TAO-DFT）中的混合方案[J. - D. Chai，J.Chem.Phys.136，154104（2012）]，以改进对非局部交换效应的描述。通过一些简单的修改，Kohn-Sham密度泛函理论（KS-DFT）中的整体和距离分离的杂化泛函可以与TAO-DFT无缝结合。与KS-DFT中的全局混合泛函相比，TAO-DFT中所得的全局混合泛函对于具有强静态相关效应的系统（例如，H2和N2的解离、扭曲乙烯和线性并苯的电子性质），同时对于没有强静态相关效应的系统保持类似的性能。此外，通过在混合TAO-DFT中引入色散校正，可以有效地实现对非共价相互作用的合理准确描述。相对于TAO-DFT中的半局域密度泛函，TAO-DFT中的全局杂化泛函在热化学、动力学、反应能和优化几何结构等广泛的应用中表现出优越的性能.
Structure and static response of small silver clusters to an external electric field
采用有限场方法中的密度泛函理论，利用原子高斯型轨道的线性组合，研究了银团簇在$1\le n \le 23$尺寸范围内的静态响应特性和结构稳定性. Kohn-Sham方程与广义梯度近似（GGA）交换关联泛函结合求解。附录中还包括有限基集GGA计算保持Hellmann-Feynman定理的证明。计算的银团簇的极化率与实验测量值和Jelterton模型在溢出近似下进行了比较。尽管事实上，计算的极化率是在很好的协议与他们两个，我们已经发现，极化率似乎是强烈相关的集群的形状和最高占用最低未占分子轨道间隙。
