A hybrid configuration interaction treatment based on seniority number and excitation schemes

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...

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Detalles Bibliográficos
Autores principales: Alcoba, Diego Ricardo, Torre, Alicia, Lain, Luis, Oña, Ofelia Beatriz, Capuzzi, Pablo, Van Raemdonck, Mario, Bultinck, Patrick, Van Neck, Dimitri
Formato: Articulo
Lenguaje:Inglés
Publicado: 2014
Materias:
Física
Configuration interaction
Seniority
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/104257
http://hdl.handle.net/11336/7462
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-104257
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Física
Configuration interaction
Seniority
spellingShingle Física
Configuration interaction
Seniority
Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Oña, Ofelia Beatriz
Capuzzi, Pablo
Van Raemdonck, Mario
Bultinck, Patrick
Van Neck, Dimitri
A hybrid configuration interaction treatment based on seniority number and excitation schemes
topic_facet Física
Configuration interaction
Seniority
description 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.
format Articulo
Articulo
author Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Oña, Ofelia Beatriz
Capuzzi, Pablo
Van Raemdonck, Mario
Bultinck, Patrick
Van Neck, Dimitri
author_facet Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Oña, Ofelia Beatriz
Capuzzi, Pablo
Van Raemdonck, Mario
Bultinck, Patrick
Van Neck, Dimitri
author_sort Alcoba, Diego Ricardo
title A hybrid configuration interaction treatment based on seniority number and excitation schemes
title_short A hybrid configuration interaction treatment based on seniority number and excitation schemes
title_full A hybrid configuration interaction treatment based on seniority number and excitation schemes
title_fullStr A hybrid configuration interaction treatment based on seniority number and excitation schemes
title_full_unstemmed A hybrid configuration interaction treatment based on seniority number and excitation schemes
title_sort hybrid configuration interaction treatment based on seniority number and excitation schemes
publishDate 2014
url http://sedici.unlp.edu.ar/handle/10915/104257
http://hdl.handle.net/11336/7462
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