Eigenvalue problem formulation of coupled-cluster expansions through intermediate Hamiltonians
作者： I Nebot-Gil , J Sanchez-Marin , J.L Heully , J.P Malrieu , D Maynau
DOI: 10.1016/0009-2614(95)00026-Z
关键词:
摘要: Abstract Using the intermediate Hamiltonian formalism, it is shown that coupled-cluster doubles (CCD) or singles and (CCSD) may be formulated as an eigenvalue problem by dressing properly configuration interaction matrix. The either diagonal non-diagonal. so-formulated CC method converges even in nearly degenerate situations where traditional set of coupled equations faces usually divergent behaviour.
harvard.edu
elsevier.com
sci-hub.se 参考文章(24)
Gustavo E. Scuseria, Timothy J. Lee, Henry F. Schaefer, Accelerating the convergence of the coupled-cluster approach: The use of the DIIS method Chemical Physics Letters. ,vol. 130, pp. 236- 239 ,(1986) , 10.1016/0009-2614(86)80461-4
S. Koch, Derivation and pilot application of a scheme for intermediate Hamiltonians in Fock space Theoretical Chemistry Accounts. ,vol. 81, pp. 169- 183 ,(1991) , 10.1007/BF01126678
Jacques des Cloizeaux, Extension d'une formule de Lagrange à des problèmes de valeurs propres Nuclear Physics. ,vol. 20, pp. 321- 346 ,(1960) , 10.1016/0029-5582(60)90177-2
Jean‐Pierre Daudey, Jean‐Louis Heully, Jean‐Paul Malrieu, Size-consistent self-consistent truncated or selected configuration interaction Journal of Chemical Physics. ,vol. 99, pp. 1240- 1254 ,(1993) , 10.1063/1.465368
Nevin Oliphant, Ludwik Adamowicz, Converging the single-reference coupled-cluster equations Chemical Physics Letters. ,vol. 190, pp. 13- 18 ,(1992) , 10.1016/0009-2614(92)86094-X
Josef Paldus, Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems Journal of Chemical Physics. ,vol. 61, pp. 5321- 5330 ,(1974) , 10.1063/1.1681883
Ernest R. Davidson, The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices Journal of Computational Physics. ,vol. 17, pp. 87- 94 ,(1975) , 10.1016/0021-9991(75)90065-0
George D. Purvis, Rodney J. Bartlett, A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples Journal of Chemical Physics. ,vol. 76, pp. 1910- 1918 ,(1982) , 10.1063/1.443164
F. Coester, Bound states of a many-particle system Nuclear Physics. ,vol. 7, pp. 421- 424 ,(1958) , 10.1016/0029-5582(58)90280-3
Jean-Louis Heully, Jean-Paul Malrieu, Four self-consistent dressing to achieve size-consistency of singles and doubles configuration interaction Chemical Physics Letters. ,vol. 199, pp. 545- 550 ,(1992) , 10.1016/0009-2614(92)85007-W