QQ客服 官方微博 反馈留言

	Efficient reconstruction of cas-ci-type wave functions for a dmrg state using quantum information theory and a genetic algorithm
	Luo, Zhen1; Ma, Yingjin2,3; Liu, Chungen1; Ma, Haibo1
刊名	Journal of chemical theory and computation
	2017-10-01
卷号	13期号:10页码:4699-4710
ISSN号	1549-9618
DOI	10.1021/acs.jctc.7b00439
通讯作者	Ma, yingjin(yingjin.ma@sccas.cn) ; Liu, chungen(cgliu@nju.edu.cn) ; Ma, haibo(haibo@nju.edu.cn)
英文摘要	We improve the methodology to construct a complete active space-configuration interaction (cas-ci) expansion for density-matrix renormalization group (dmrg) wave functions using a matrix-product state representation, inspired by the sampling-reconstructed cas [sr-cas; boguslawski, k; et al. j. chem. phys. 2011, 134, 224101] algorithm. in our scheme, the genetic algorithm, in which the "crossover" and "mutation" processes can be optimized based on quantum information theory, is employed when reconstructing a cas-ci-type wave function in the hilbert space. analysis of results for ground and excited state wave functions of conjugated molecules, transition metal compounds, and a lanthanide complex illustrate that our scheme is very efficient for searching the most important ci expansions in large active spaces.
WOS关键词	MATRIX RENORMALIZATION-GROUP ; PERTURBATION-THEORY ; AB-INITIO ; ELECTRON CORRELATION ; ORBITAL ENTANGLEMENT ; ACTIVE SPACE ; CHEMISTRY ; COMPLEXES ; BOND ; TRANSFORMATION
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:000412965700009
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2374212
专题	计算机网络信息中心
通讯作者	Ma, Yingjin; Liu, Chungen; Ma, Haibo
作者单位	1.Nanjing Univ, Sch Chem & Chem Engn, Key Lab Mesoscop Chem MOE, 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
推荐引用方式 GB/T 7714	Luo, Zhen,Ma, Yingjin,Liu, Chungen,et al. Efficient reconstruction of cas-ci-type wave functions for a dmrg state using quantum information theory and a genetic algorithm[J]. Journal of chemical theory and computation,2017,13(10):4699-4710.
APA	Luo, Zhen,Ma, Yingjin,Liu, Chungen,&Ma, Haibo.(2017).Efficient reconstruction of cas-ci-type wave functions for a dmrg state using quantum information theory and a genetic algorithm.Journal of chemical theory and computation,13(10),4699-4710.
MLA	Luo, Zhen,et al."Efficient reconstruction of cas-ci-type wave functions for a dmrg state using quantum information theory and a genetic algorithm".Journal of chemical theory and computation 13.10(2017):4699-4710.

个性服务

查看访问统计

相关权益政策

暂无数据

收藏/分享

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。