Optimizing Hartree-Fock orbitals by the density-matrix renormalization group
文献类型：期刊论文
| 作者 | Luo, H. -G.; Qin, M. -P.; Xiang, T. ; Luo, HG , Lanzhou Univ, Ctr Interdisciplinary Studies, Lanzhou 730000, Peoples R China
|
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 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 |
| 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):-. |
入库方式： OAI收割
来源：理论物理研究所
浏览0
下载0
收藏0
其他版本
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。