Describing Strong Correlation with Block-Correlated Coupled Cluster Theory

Kinetic correlation functionals from the entropic regularisation of the strictly-correlated electrons problem

We investigate whether the entropic regularisation of the strictly-correlated-electrons problem can be used to build approximations for the kinetic correlation energy functional at large coupling strengths and, more generally, to gain new insight in the problem of describing and understanding strong correlation within Density Functional Theory.

结合耦合团簇、密度泛函和无规相近似来描述静态和动态关联以及范德华相互作用

Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions

与标准的偶联双簇（CCD）和Brueckner双簇（BD）相反，CCD和BD的单重态配对类似物（这里表示为CCD 0和BD 0）在存在静态相关性时不会分解，但忽略了大量的动态相关性。事实上，CCD 0和BD 0根本不考虑只涉及同自旋电子的多电子激发的任何贡献。我们利用这一功能添加-而不引入双重计算，自我互动，或增加成本-这些方法通过元GGA密度泛函（TPSS和扫描）的缺失相关性。此外，我们通过调用范围分离来改进这些CCD 0 +DFT混合物：分别用DFT和直接随机相位近似（dRPA）来评估CCD 0/BD 0中不存在的短程和长程相关性。这纠正了对长程范德华力的描述。全面的基准测试表明，这里提出的组合是非常准确的弱相关系统，同时也提供了一个合理的描述强相关的问题，而不诉诸对称性破缺。

An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy

We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the determinant space is expanded and coarse grained until self consistency. Two importance criteria control the selection process and tune the ACI to a user-defined level of accuracy. The ACI is shown to yield potential energy curves of N$_2$ with nearly constant errors, and it predicts singlet-triplet splittings of acenes up to decacene that are in good agreement…

传输多胞体上多块优化问题的基于采样方法

Sampling-Based Methods for Multi-Block Optimization Problems over Transport Polytopes

本文针对传输多胞体上的多块优化问题，开发了基于采样的块坐标下降型方法，利用稀疏矩阵显著降低计算复杂度，并在强关联电子系统实验中验证了其卓越可扩展性。