Externally-contracted multireference configuration interaction method using a dmrg reference wave function
文献类型：期刊论文
| 作者 | Luo, Zhen1; Ma, Yingjin2,3; Wang, Xicun4; Ma, Haibo1 |
| 刊名 | Journal of chemical theory and computation
 |
| 出版日期 | 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 |
| URI标识 | http://www.irgrid.ac.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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