Dressed coupled-electron-pair-approximation methods for periodic systems
Dressed coupled-electron-pair-approximation methods for periodic systems
复制标题
周期系统的修饰耦合电子对近似方法
DOI：
10.1007/s002140000169
复制
发表时间：
2000
影响因子：
1.7
通讯作者：
P. Reinhardt
中科院分区：
文献类型：
--
作者：
P. Reinhardt
综述了组态相互作用（CI）型或耦合电子对近似（CEPA）型关联处理的矩阵修整技术在周期体系中的应用。所有的方法，从规范的二阶Møller-Plesset微扰理论在CI的单和双激发，CEPA-0或平均耦合对功能的自洽尺寸一致的CI可以制定完全等效的本征值问题或作为一个解决方案的线性方程组。每种方法的大小一致性是以自然的方式获得的，并且在轨道旋转下的不变性是明显的。本文还对Davidson修正的大小一致性作了一点注记。此外，直接生成本地化的Hartree-Fock轨道作为相关计算的基本成分，以及环分子，聚合物和三维立方铍作为模型晶体的选定结果。
The techniques of matrix dressing for configuration-interaction (CI)-type or coupled-electron-pair-approximation (CEPA)-type correlation treatments are reviewed with respect to the application to periodic systems. All methods ranging from canonical second-order Møller–Plesset perturbation theory over CI of single and double excitation, CEPA-0 or the averaged-coupled-pair-functional to self-consistent size-consistent CI can be formulated completely equivalently as an eigenvalue problem or as a solution to a system of linear equations. The size consistency of each method is obtained in a natural way, and invariance under orbital rotations is clearly assessible. A remark on the size consistency of the Davidson correction is presented. Additionally, the direct generation of localized Hartree–Fock orbitals as basic ingredients for the correlation calculations are addressed, as well as selected results on ring molecules, polymers, and 3D cubic beryllium as a model crystal.