Efficient reconstruction of cas-ci-type wave functions for a dmrg state using quantum information theory and a genetic algorithm
文献类型：期刊论文
| 作者 | Luo, Zhen1; Ma, Yingjin2,3; Liu, Chungen1; Ma, Haibo1 |
| 刊名 | Journal of chemical theory and computation
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000412965700009 |
| 出版者 | AMER CHEMICAL SOC |
| URI标识 | http://www.irgrid.ac.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. |
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