基于块相关框架的多参考微扰理论和多参考耦合簇理论

引用本文: 邹竞祥, 沈军, 许恩华, 方涛, 黎书华. 基于块相关框架的多参考微扰理论和多参考耦合簇理论[J]. 物理化学学报, 2017, 33(7): 1277-1287. doi: 10.3866/PKU.WHXB2017040702 shu

Citation: ZOU Jing-Xiang, SHEN Jun, XU En-Hua, FANG Tao, LI Shu-Hua. Multireference Perturbation Theory and Multireference Coupled Cluster Theory Based on the “Block-Correlation” Framework[J]. Acta Physico-Chimica Sinica, 2017, 33(7): 1277-1287. doi: 10.3866/PKU.WHXB2017040702 shu

基于块相关框架的多参考微扰理论和多参考耦合簇理论

邹竞祥 ^1, ,
沈军 ^2, ,
许恩华 ^3, ,
方涛 ^1, ,
黎书华 ^1,

1.
南京大学化学化工学院, 介观化学教育部重点实验室, 理论与计算化学研究所, 南京 210023;
2.
Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States;
3.
Graduate School of System Informatics, Kobe University, Kobe, Hyogo 657-0025, Japan
基金项目:
国家自然科学基金（21333004，21673110）资助项目

摘要: 传统单参考电子相关方法已经发展成熟，但很多时候无法正确描述共价键解离、双（多）自由基和激发态等电子之间相关性非常强的体系。近年来发展的多参考微扰理论和多参考耦合簇理论以多个行列式的线性组合为参考波函数，采用不同的方式有效考虑电子之间的动态相关，对强关联体系的描述取得了显著的改进。但根据理论出发点和精度要求的不同发展出了许多多参考理论，仍无一个公认的、令人满意的方案。本文将结合与常见电子相关方法在理论框架和计算精度上的比较，详细阐述块相关理论的基本原理，并介绍基于块相关的“另类”多参考电子相关方法。最后本文还简单展望了多参考电子相关方法今后的发展趋势。

关键词:

English

Multireference Perturbation Theory and Multireference Coupled Cluster Theory Based on the “Block-Correlation” Framework

1.
School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing 210023, P. R. China;
2.
Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States;
3.
Graduate School of System Informatics, Kobe University, Kobe, Hyogo 657-0025, Japan
Received Date: 01 December 2016
Revised Date: 21 March 2017
Available Online: 07 April 2017
Fund Project:
The project was supported by the National Natural Science Foundation of China (21333004, 21673110).

Abstract: Well-developed conventional single-reference electron-correlation methods usually fail to describe the dissociation of covalent bonds, di(or poly)radical systems or electronic structures of the excited states. Based on a multi-determinantal wave function, recently emerged multireference perturbation theories and coupled cluster theories can give drastically improved results; however, there is still no satisfactory scheme so far. In this monograph, alternative multireference perturbation theories and coupled cluster theories based on the "block-correlation" framework has been introduced and illustrated in detail, together with proper comparisons with other common electron-correlation methods. Future perspectives upon multireference theories have also been briefly discussed.

Key words:

Multireference
/ Block-correlated perturbation theory
/ Block-correlated coupled cluster theory
/ Multiple bond dissociation
/ Energy potential surface

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沈阳化工大学材料科学与工程学院沈阳 110142

基于块相关框架的多参考微扰理论和多参考耦合簇理论

English

Multireference Perturbation Theory and Multireference Coupled Cluster Theory Based on the “Block-Correlation” Framework

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中国化学会秘书处

基于块相关框架的多参考微扰理论和多参考耦合簇理论

English

Multireference Perturbation Theory and Multireference Coupled Cluster Theory Based on the “Block-Correlation” Framework

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

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