Quantum chemistry using the density matrix renormalization group

被引：133

作者：

Mitrushenkov, AO ^{[1
]}

Fano, G

Ortolani, F

Linguerri, R

Palmieri, P

机构：

[1] St Petersburg State Univ, Dept Theoret Phys, Inst Phys, St Petersburg 198904, Russia

[2] Univ Bologna, Dipartimento Fis, I-40126 Bologna, Italy

[3] Univ Bologna, Dipartimento Chim Fis & Inorgan, I-40136 Bologna, Italy

[4] Univ Bologna, Ctr Comp, CINECA, I-40126 Bologna, Italy

来源：

JOURNAL OF CHEMICAL PHYSICS | 2001年 / 115卷 / 15期

关键词：

D O I：

10.1063/1.1389475

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new implementation of the density matrix renormalization group is presented for ab initio quantum chemistry. Test computations have been performed of the dissociation energies of the diatomics Be-2, N-2, HF. A preliminary calculation on the Cr-2 molecule provides a new variational upper bound to the ground state energy. (C) 2001 American Institute of Physics.

引用

页码：6815 / 6821

页数：7

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