Singular value decomposition approach for the approximate coupled-cluster method

被引:72
作者
Kinoshita, T [1 ]
Hino, O
Bartlett, RJ
机构
[1] Grad Univ Adv Sci, Okazaki, Aichi 4448585, Japan
[2] Inst Mol Sci, Okazaki, Aichi 4448585, Japan
[3] Univ Florida, Quantum Theory Project, Gainesville, FL 32611 USA
关键词
D O I
10.1063/1.1609442
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
We present a method for the approximate solution of the coupled-cluster (CC) equation, based upon the singular value decomposition (SVD). The key idea of this method is that we use SVD for the cluster amplitudes to exploit the physically important states in the CC equation. This method enables us to significantly reduce the computational requirements for CC calculations without losing the essence of the method. Relationships to the density matrix renormalization group theory and the local correlation methods are mentioned. We perform pilot calculations on some atoms and molecules to investigate the applicability of the method. (C) 2003 American Institute of Physics.
引用
收藏
页码:7756 / 7762
页数:7
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