Configuration interaction wave functions: a seniority number approach

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This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of...

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Autores principales:	Alcoba, Diego Ricardo, Torre, Alicia, Lain, Luis, Massaccesi, Gustavo Ernesto, Oña, Ofelia Beatriz
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2014
Materias:	Física Configuration interaction Seniority number Hamiltonian projected Wave function
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/104630 http://hdl.handle.net/11336/5176
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-104630
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 number Hamiltonian projected Wave function
spellingShingle	Física Configuration interaction Seniority number Hamiltonian projected Wave function Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz Configuration interaction wave functions: a seniority number approach
topic_facet	Física Configuration interaction Seniority number Hamiltonian projected Wave function
description	This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions arising from the seniority-based configuration interaction procedure are determined for three types of molecular orbital basis: canonical molecular orbitals, natural orbitals, and the orbitals resulting from minimizing the expectation value of the N-electron seniority number operator. The performance of these bases is analyzed by means of numerical results obtained from selected N-electron systems of several spin symmetries. The comparison of the results highlights the efficiency of the molecular orbital basis which minimizes the mean value of the seniority number for a state, yielding energy values closer to those provided by the full configuration interaction procedure.
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	Configuration interaction wave functions: a seniority number approach
title_short	Configuration interaction wave functions: a seniority number approach
title_full	Configuration interaction wave functions: a seniority number approach
title_fullStr	Configuration interaction wave functions: a seniority number approach
title_full_unstemmed	Configuration interaction wave functions: a seniority number approach
title_sort	configuration interaction wave functions: a seniority number approach
publishDate	2014
url	http://sedici.unlp.edu.ar/handle/10915/104630 http://hdl.handle.net/11336/5176
work_keys_str_mv	AT alcobadiegoricardo configurationinteractionwavefunctionsasenioritynumberapproach AT torrealicia configurationinteractionwavefunctionsasenioritynumberapproach AT lainluis configurationinteractionwavefunctionsasenioritynumberapproach AT massaccesigustavoernesto configurationinteractionwavefunctionsasenioritynumberapproach AT onaofeliabeatriz configurationinteractionwavefunctionsasenioritynumberapproach
bdutipo_str	Repositorios
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Configuration interaction wave functions: a seniority number approach

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