Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory I Hamiltonian matrix elements between internally contracted excited valence bond wave functions

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	Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory I Hamiltonian matrix elements between internally contracted excited valence bond wave functions
	Chen, Zhenhua ; Chen, Xun ; Wu, Wei ; Wu W(吴玮)
刊名	http://dx.doi.org/10.1063/1.4801631
	2013
关键词	COUPLED-CLUSTER THEORY CONFIGURATION-INTERACTION METHOD 2ND-ORDER PERTURBATION-THEORY ELECTRON CORRELATION-PROBLEM FREE QUANTUM CHEMISTRY EFFICIENT ALGORITHM REFERENCE STATE AB-INITIO DYNAMIC CORRELATION MOLECULAR-SYSTEMS
英文摘要	Ministry of Science and Technology of China [2011CB808504]; Natural Science Foundation of China [21120102035, 21273176, 21290190]; In this series, the n-body reduced density matrix (n-RDM) approach for nonorthogonal orbitals and their applications to ab initio valence bond (VB) methods are presented. As the first paper of this series, Hamiltonian matrix elements between internally contracted VB wave functions are explicitly provided by means of nonorthogonal orbital based RDM approach. To this end, a more generalized Wick's theorem, called enhanced Wick's theorem, is presented both in arithmetical and in graphical forms, by which the deduction of expressions for the matrix elements between internally contracted VB wave functions is dramatically simplified, and the matrix elements are finally expressed in terms of tensor contractions of electronic integrals and n-RDMs of the reference VB self-consistent field wave function. A string-based algorithm is developed for the purpose of evaluating n-RDMs in an efficient way. Using the techniques presented in this paper, one is able to develop new methods and efficient algorithms for nonorthogonal orbital based many-electron theory much easier than by use of the first quantized formulism. (C) 2013 AIP Publishing LLC.
语种	英语
出版者	AMER INST PHYSICS
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/89059]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Chen, Zhenhua,Chen, Xun,Wu, Wei,et al. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory I Hamiltonian matrix elements between internally contracted excited valence bond wave functions[J]. http://dx.doi.org/10.1063/1.4801631,2013.
APA	Chen, Zhenhua,Chen, Xun,Wu, Wei,&吴玮.(2013).Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory I Hamiltonian matrix elements between internally contracted excited valence bond wave functions.http://dx.doi.org/10.1063/1.4801631.
MLA	Chen, Zhenhua,et al."Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory I Hamiltonian matrix elements between internally contracted excited valence bond wave functions".http://dx.doi.org/10.1063/1.4801631 (2013).