Variational formulations of the coupled-cluster method in quantum chemistry

被引:21
|
作者
Kvaal, Simen [1 ]
机构
[1] Unversitetet OSlo, Inst Kjemi, CTCC, NO-0315 Oslo, Norway
关键词
coupled-cluster; bivariational; Lagrangian;
D O I
10.1080/00268976.2013.812254
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
The coupled-cluster method is one of the most successful methods for ab initio electronic structure calculations. For computation of expectation values and properties, two equivalent but very different derivations exist: the Lagrangian formulation of Helgaker and JOrgensen [Adv. Quant. Chem. 19, 183 (1988)] and the bivariational formulation of Arponen [Ann. Phys. 151, 311 (1983)]. The latter is, apparently, less well known among quantum chemists, and we therefore discuss and contrast the two approaches. Some generalisations of coupled-cluster based on the bivariational principle are discussed, including the so-called extended coupled-cluster method.
引用
收藏
页码:1100 / 1108
页数:9
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