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Luo, H. -G.; Qin, M. -P.; Xiang, T.; Luo, HG , Lanzhou Univ, Ctr Interdisciplinary Studies, Lanzhou 730000, Peoples R China
Optimizing Hartree-Fock orbitals by the density-matrix renormalization group
Source PublicationPHYSICAL REVIEW B
KeywordQuantum-chemistry Benchmark
AbstractWe 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.
2010
ISSN1098-0121
Volume81Issue:23Pages:-
Subject AreaPhysics
Indexed BySCI
Funding OrganizationLanzhou University; NSF-China; Central Universities; national program for basic research of China ; Lanzhou University; NSF-China; Central Universities; national program for basic research of China ; Lanzhou University; NSF-China; Central Universities; national program for basic research of China ; Lanzhou University; NSF-China; Central Universities; national program for basic research of China
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Cited Times:29[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/5091
Collection理论物理所科研产出_SCI论文
Corresponding AuthorLuo, HG , Lanzhou Univ, Ctr Interdisciplinary Studies, Lanzhou 730000, Peoples R China
Recommended Citation
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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