Cluster-in-molecule local correlation method for post-Hartree-Fock calculations of large systems
Cluster-in-molecule local correlation method for post-Hartree-Fock calculations of large systems
复制标题
大系统后 Hartree-Fock 计算的分子内簇局部相关方法
DOI：
10.1080/00268976.2016.1139755
复制
发表时间：
2016
影响因子：
1.7
通讯作者：
Li Shuhua
中科院分区：
文献类型：
--
作者：
Li Wei;Ni Zhigang;Li Shuhua
Our recent developments on cluster-in-molecule (CIM) local correlation method are reviewed in this paper. In the CIM method, the correlation energy of a large system can be approximately obtained from electron correlation calculations on a series of clusters, each of which contains a subset of occupied and virtual localised molecular orbitals in a certain region. The CIM method is a linear scaling method and its inherent parallelisation allows electron correlation calculations of very large systems to be feasible at ordinary workstations. In the illustrative applications, this approach is applied to investigate the conformational energy differences, reaction barriers, and binding energies of large systems at the levels of Møller–Plesset perturbation theory and coupled-cluster theory.
