Optimizing Hartree-Fock orbitals by the density-matrix renormalization group | |
Luo, H. -G.; Qin, M. -P.; Xiang, T.![]() | |
刊名 | PHYSICAL REVIEW B
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2010 | |
卷号 | 81期号:23页码:- |
关键词 | Quantum-chemistry Benchmark |
ISSN号 | 1098-0121 |
英文摘要 | We have proposed a density-matrix renormalization group (DMRG) scheme to optimize the one-electron basis states of molecules. It improves significantly the accuracy and efficiency of the DMRG in the study of quantum chemistry or other many-fermion system with nonlocal interactions. For a water molecule, we find that the ground state energy obtained by the DMRG with only 61 optimized orbitals already reaches the accuracy of best quantum Monte Carlo calculation with 92 orbitals. |
学科主题 | Physics |
URL标识 | 查看原文 |
WOS记录号 | WOS:000279144500003 |
公开日期 | 2012-08-02 |
内容类型 | 期刊论文 |
源URL | [http://ir.itp.ac.cn/handle/311006/5091] ![]() |
专题 | 理论物理研究所_理论物理所1978-2010年知识产出 |
通讯作者 | Luo, HG , Lanzhou Univ, Ctr Interdisciplinary Studies, Lanzhou 730000, Peoples R China |
推荐引用方式 GB/T 7714 | Luo, H. -G.,Qin, M. -P.,Xiang, T.,et al. Optimizing Hartree-Fock orbitals by the density-matrix renormalization group[J]. PHYSICAL REVIEW B,2010,81(23):-. |
APA | Luo, H. -G.,Qin, M. -P.,Xiang, T.,&Luo, HG , Lanzhou Univ, Ctr Interdisciplinary Studies, Lanzhou 730000, Peoples R China.(2010).Optimizing Hartree-Fock orbitals by the density-matrix renormalization group.PHYSICAL REVIEW B,81(23),-. |
MLA | Luo, H. -G.,et al."Optimizing Hartree-Fock orbitals by the density-matrix renormalization group".PHYSICAL REVIEW B 81.23(2010):-. |
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