Artículo
A hybrid configuration interaction treatment based on seniority number and excitation schemes
Alcoba, Diego Ricardo
; Torre, Alicia; Lain, Luis; Oña, Ofelia Beatriz
; Capuzzi, Pablo
; Van Raemdonck, Mario; Bultinck, Patrick; Van Neck, Dimitri
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Fecha de publicación:
12/2014
Editorial:
American Institute Of Physics
Revista:
Journal Of Chemical Physics
ISSN:
0021-9606
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
We present a configuration interaction method in which the Hamiltonian of an N-electron system is projected on Slater determinants selected according to the seniority-number criterion along with the traditional excitation-based procedure. This proposed method is especially useful to describe systems which exhibit dynamic (weak) correlation at determined geometric arrangements (where the excitation-based procedure is more suitable) but show static (strong) correlation at other arrangements (where the seniority-number technique is preferred). The hybrid method amends the shortcomings of both individual determinant selection procedures, yielding correct shapes of potential energy curves with results closer to those provided by the full configuration interaction method.
Palabras clave:
Configuration Interaction
,
Seniority
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Articulos(IFIBA)
Articulos de INST.DE FISICA DE BUENOS AIRES
Articulos de INST.DE FISICA DE BUENOS AIRES
Articulos(INIFTA)
Articulos de INST.DE INV.FISICOQUIMICAS TEORICAS Y APLIC.
Articulos de INST.DE INV.FISICOQUIMICAS TEORICAS Y APLIC.
Citación
Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Oña, Ofelia Beatriz; Capuzzi, Pablo; et al.; A hybrid configuration interaction treatment based on seniority number and excitation schemes; American Institute Of Physics; Journal Of Chemical Physics; 141; 24; 12-2014; 244118-244118
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