Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions

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This work extends the concept of seniority number, which has been widely used for classifying N-electron Slater determinants, to wave functions of N electrons and spin S, as well as to N-electron spin-adapted Hilbert spaces. We propose a spin-free formulation of the seniority number operator and...

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Autores principales: Alcoba, Diego Ricardo, Torre, Alicia, Lain, Luis, Massaccesi, Gustavo Ernesto, Oña, Ofelia Beatriz
Formato: Articulo
Lenguaje:Inglés
Publicado: 2013
Materias:
Química
Física
Seniority number
Configuration interaction
Compactness wave function
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/104325
http://hdl.handle.net/11336/2449
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-104325
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Física
Seniority number
Configuration interaction
Compactness wave function
spellingShingle Química
Física
Seniority number
Configuration interaction
Compactness wave function
Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions
topic_facet Química
Física
Seniority number
Configuration interaction
Compactness wave function
description This work extends the concept of seniority number, which has been widely used for classifying N-electron Slater determinants, to wave functions of N electrons and spin S, as well as to N-electron spin-adapted Hilbert spaces. We propose a spin-free formulation of the seniority number operator and perform a study on the behavior of the expectation values of this operator under transformations of the molecular basis sets. This study leads to propose a quantitative evaluation for the convergence of the expansions of the wave functions in terms of Slater determinants. The non-invariant character of the seniority number operator expectation value of a wave function with respect to a unitary transformation of the molecular orbital basis set, allows us to search for a change of basis which minimizes that expectation value. The results found in the description of wave functions of selected atoms and molecules show that the expansions expressed in these bases exhibit a more rapid convergence than those formulated in the canonical molecular orbital bases and even in the natural orbital ones.
format Articulo
Articulo
author Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
author_facet Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
author_sort Alcoba, Diego Ricardo
title Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions
title_short Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions
title_full Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions
title_fullStr Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions
title_full_unstemmed Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions
title_sort seniority number in spin-adapted spaces and compactness of configuration interaction wave functions
publishDate 2013
url http://sedici.unlp.edu.ar/handle/10915/104325
http://hdl.handle.net/11336/2449
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AT torrealicia senioritynumberinspinadaptedspacesandcompactnessofconfigurationinteractionwavefunctions
AT lainluis senioritynumberinspinadaptedspacesandcompactnessofconfigurationinteractionwavefunctions
AT massaccesigustavoernesto senioritynumberinspinadaptedspacesandcompactnessofconfigurationinteractionwavefunctions
AT onaofeliabeatriz senioritynumberinspinadaptedspacesandcompactnessofconfigurationinteractionwavefunctions
bdutipo_str Repositorios
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