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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
2010
发表期刊PHYSICAL REVIEW B
ISSN1098-0121
卷号81期号:23页码:-
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.
部门归属[Luo, HG] Lanzhou Univ, Ctr Interdisciplinary Studies, Lanzhou 730000, Peoples R China; [Luo, HG] Lanzhou Univ, Key Lab Magnetism & Magnet Mat MOE, Lanzhou 730000, Peoples R China; [Luo, HG; Xiang, T] Chinese Acad Sci, Inst Theoret Phys, Beijing 100190, Peoples R China; [Qin, MP; Xiang, T] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China
关键词Quantum-chemistry Benchmark
学科领域Physics
资助者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 ; Lanzhou University; NSF-China; Central Universities; national program for basic research of China
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收录类别SCI
资助者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 ; Lanzhou University; NSF-China; Central Universities; national program for basic research of China
WOS记录号WOS:000279144500003
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被引频次:24[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/5091
专题理论物理所1978-2010年知识产出
通讯作者Luo, HG , Lanzhou Univ, Ctr Interdisciplinary Studies, Lanzhou 730000, Peoples R China
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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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