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

被引：38

作者：

Luo, H. -G. ^{[1
,2
,3
]}

Qin, M. -P. ^{[4
]}

Xiang, T. ^{[3
,4
]}

机构：

[1] Lanzhou Univ, Ctr Interdisciplinary Studies, Lanzhou 730000, Peoples R China

[2] Lanzhou Univ, Key Lab Magnetism & Magnet Mat MOE, Lanzhou 730000, Peoples R China

[3] Chinese Acad Sci, Inst Theoret Phys, Beijing 100190, Peoples R China

[4] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 23期

关键词：

QUANTUM-CHEMISTRY; BENCHMARK;

D O I：

10.1103/PhysRevB.81.235129

中图分类号：

T [工业技术];

学科分类号：

08 ;

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.

引用

页数：4

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