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

CORC > 理论物理研究所 > 中国科学院理论物理研究所 > 理论物理所科研产出 > 理论物理所1978-2010年知识产出

	Optimizing Hartree-Fock orbitals by the density-matrix renormalization group
	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
	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):-.