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	Externally-contracted multireference configuration interaction method using a dmrg reference wave function
	Luo, Zhen1; Ma, Yingjin2,3; Wang, Xicun4; Ma, Haibo1
刊名	Journal of chemical theory and computation
	2018-09-01
卷号	14期号:9页码:4747-4755
ISSN号	1549-9618
DOI	10.1021/acs.jctc.8b00613
通讯作者	Ma, haibo(haibo@nju.edu.cn)
英文摘要	The recent development of the density matrix renormalization group (dmrg) method in multireference quantum chemistry makes it practical to evaluate static correlation in a large active space, while dynamic correlation provides a critical correction to the dmrg reference for strong-correlated systems and is usually obtained using multireference perturbation (mrpt) or configuration interaction (mrci) methods with internal contraction (ic) approximation. these methods can use an active space scalable to relatively larger size references than has previously been possible. however, they are still hardly applicable to systems with an active space larger than 30 orbitals and/or a large basis set because of high computation and storage costs of high-order reduced density matrices (rdms) and the crucial dependence of the mrci hamiltonian dimension on the number of virtual orbitals. in this work, we propose a new effective implementation of dmrg-mrci, in which we use reconstructed casci-type configurations from dmrg wave function via the entropy-driving genetic algorithm (edga) [luo et al. j. chem. theory comput. 2017, 13, 4699-4710.] and integrate it with mrci by an external contraction (ec) scheme. this bypasses the bottleneck of computing high-order rdms in traditional dmrg dynamic correlation methods with ic approximation, and the number of mrci configurations is not dependent on the number of virtual orbitals. therefore, the dmrg-ec-mrci method is promising for dealing with a larger active space than 30 orbitals and large basis sets. we demonstrate the capability of our dmrg-ec-mrci method in several benchmark applications, including the evaluation of the potential energy curve of cr-2, single-triplet gaps of higher n-acene molecules, and the energy of the eu-btbp(no3)(3) complex.
WOS关键词	DENSITY-MATRIX RENORMALIZATION ; 2ND-ORDER PERTURBATION-THEORY ; QUANTUM INFORMATION-THEORY ; COUPLED-CLUSTER METHOD ; CHROMIUM DIMER ; PHOTOELECTRON-SPECTROSCOPY ; ELECTRON CORRELATION ; GROUP ALGORITHM ; EXCITED-STATES ; GROUND-STATE
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000444792700021
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2374276
专题	计算机网络信息中心
通讯作者	Ma, Haibo
作者单位	1.Nanjing Univ, Sch Chem & Chem Engn, Nanjing 210023, Jiangsu, Peoples R China 2.Chinese Acad Sci, Dept High Performance Comp Technol & Applicat Dev, Comp Network Informat Ctr, Beijing 100190, Peoples R China 3.Chinese Acad Sci, Ctr Sci Comp Applicat & Res, Beijing 100190, Peoples R China 4.Nanjing Foreign Language Sch, Nanjing 210008, Jiangsu, Peoples R China
推荐引用方式 GB/T 7714	Luo, Zhen,Ma, Yingjin,Wang, Xicun,et al. Externally-contracted multireference configuration interaction method using a dmrg reference wave function[J]. Journal of chemical theory and computation,2018,14(9):4747-4755.
APA	Luo, Zhen,Ma, Yingjin,Wang, Xicun,&Ma, Haibo.(2018).Externally-contracted multireference configuration interaction method using a dmrg reference wave function.Journal of chemical theory and computation,14(9),4747-4755.
MLA	Luo, Zhen,et al."Externally-contracted multireference configuration interaction method using a dmrg reference wave function".Journal of chemical theory and computation 14.9(2018):4747-4755.

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