Generalized energy‐based fragmentation approach for modeling condensed phase systems

周期边界条件 耦合簇 离子键合 从头算 哈特里-福克法 电子结构 微扰理论(量子力学) 统计物理学 化学 物理 材料科学 边值问题 计算化学 量子力学 分子 离子
作者
Tao Fang,Yunzhi Li,Shuhua Li
出处
期刊:Wiley Interdisciplinary Reviews: Computational Molecular Science [Wiley]
卷期号:7 (2) 被引量:38
标识
DOI:10.1002/wcms.1297
摘要

We have extended the generalized energy‐based fragmentation ( GEBF ) method to condensed phase systems with periodic boundary condition ( PBC ). The so‐called PBC‐GEBF method provides an alternative way of calculating electronic structures of condensed phase systems, whose accuracy is comparable to standard periodic electronic structure methods for some types of condensed phase systems such as molecular crystals and ionic liquid crystals. Within the PBC‐GEBF approach, the unit cell energy (or properties) of a condensed phase system can be evaluated as a linear combination of ground‐state energies (or corresponding properties) of a series of electrostatically embedded subsystems, which can be routinely calculated with existing molecular quantum chemistry packages. With the PBC‐GEBF approach, one can routinely perform ab initio calculations at post‐Hartree–Fock levels, including Møller–Plesset perturbation theory ( MP2 ) or coupled cluster singles and doubles, on certain types of condensed phase systems, in which periodic post‐Hartree–Fock methods are not available or not feasible computationally. This review will offer an overview of the methodology and implementation of the PBC‐GEBF method and its applications in predicting the structures, lattice energies, and vibrational spectra of a wide range of molecular and ionic liquid crystals. Our results show that the PBC‐GEBF approach at post‐Hartree–Fock theory level can generally provide highly accurate descriptions on the structure and properties of crystals under study. For example, the vibrational spectra of the crystalline BH 3 NH 3 predicted by the PBC‐GEBF approach at the MP2 level are in better agreement with the experimentally observed spectra, than those based on density functional theory calculations. WIREs Comput Mol Sci 2017, 7:e1297. doi: 10.1002/wcms.1297 This article is categorized under: Structure and Mechanism > Molecular Structures
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