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
相关论文
共 50 条
  • [31] COUPLED-CLUSTER TREATMENTS OF CORRELATIONS IN QUANTUM ANTIFERROMAGNETS
    BISHOP, RF
    PARKINSON, JB
    XIAN, Y
    PHYSICAL REVIEW B, 1991, 44 (17): : 9425 - 9443
  • [32] Excited states of quantum many-body interacting systems: a variational coupled-cluster description
    Xian, Y.
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2007, 19 (21)
  • [33] The coupled-cluster valence bond method
    Head-Gordon, Martin
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 238
  • [34] A MULTIREFERENCE COUPLED-CLUSTER APPROACH TO QUANTUM DYNAMICS
    GUHA, S
    MUKHERJEE, D
    CHEMICAL PHYSICS LETTERS, 1991, 186 (01) : 84 - 90
  • [35] VARIATIONAL AND COUPLED-CLUSTER CALCULATIONS OF THE SPECTRA OF ANHARMONIC-OSCILLATORS
    BISHOP, RF
    FLYNN, MF
    PHYSICAL REVIEW A, 1988, 38 (05): : 2211 - 2232
  • [36] Various formulations of the Fock-space coupled-cluster method: Advantages and disadvantages in their practical implementations
    Meissner, Leszek
    CHEMICAL PHYSICS, 2012, 401 : 136 - 145
  • [37] OPEN-SHELL COUPLED-CLUSTER METHOD - VARIATIONAL AND NONVARIATIONAL CALCULATION OF IONIZATION-POTENTIALS
    HAQUE, A
    KALDOR, U
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1986, 29 (03) : 425 - 433
  • [38] COUPLED-CLUSTER METHOD FOR MULTIDETERMINANTAL REFERENCE STATES
    JEZIORSKI, B
    MONKHORST, HJ
    PHYSICAL REVIEW A, 1981, 24 (04) : 1668 - 1681
  • [39] General implementation of the relativistic coupled-cluster method
    Nataraj, Huliyar S.
    Kallay, Mihaly
    Visscher, Lucas
    JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (23):
  • [40] Computation of spectroscopic factors with the coupled-cluster method
    Jensen, O.
    Hagen, G.
    Papenbrock, T.
    Dean, D. J.
    Vaagen, J. S.
    PHYSICAL REVIEW C, 2010, 82 (01):