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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
发表期刊PHYSICAL REVIEW B
关键词Quantum-chemistry Benchmark
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.
2010
ISSN1098-0121
卷号81期号:23页码:-
学科领域Physics
收录类别SCI
项目资助者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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被引频次:27[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
专题理论物理所科研产出_SCI论文
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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