Optimizing Hartree-Fock orbitals by the density-matrix renormalization group

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	Optimizing Hartree-Fock orbitals by the density-matrix renormalization group
	Luo, HG ; Qin, MP ; Xiang, T
刊名	PHYSICAL REVIEW B
	2010
卷号	81 期号:23
关键词	QUANTUM-CHEMISTRY BENCHMARK
ISSN号	1098-0121
通讯作者	Luo, HG (reprint author), Lanzhou Univ, Ctr Interdisciplinary Studies, Lanzhou 730000, Peoples R China.
中文摘要	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.
收录类别	SCI
资助信息	Lanzhou University; NSF-China; Central Universities; national program for basic research of China
语种	英语
公开日期	2013-09-24
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/50406]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Luo, HG,Qin, MP,Xiang, T. Optimizing Hartree-Fock orbitals by the density-matrix renormalization group[J]. PHYSICAL REVIEW B,2010,81(23).
APA	Luo, HG,Qin, MP,&Xiang, T.(2010).Optimizing Hartree-Fock orbitals by the density-matrix renormalization group.PHYSICAL REVIEW B,81(23).
MLA	Luo, HG,et al."Optimizing Hartree-Fock orbitals by the density-matrix renormalization group".PHYSICAL REVIEW B 81.23(2010).