Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods

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The coefficients of full configuration interaction wave functions (FCI) for N-electron systems expanded in N-electron Slater determinants depend on the orthonormal one-particle basis chosen although the total energy remains invariant. Some bases result in more compact wave functions, i.e. result in...

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Autores principales:	Alcoba, Diego Ricardo, Torre, Alicia, Lain, Luis, Massaccesi, Gustavo E., Oña, Ofelia Beatriz, Ayers, Paul W., Van Raemdonck, Mario, Bultinck, Patrick, Van Neck, Dimitri
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2016
Materias:	Física Entropy Configuration interaction Seniority DOCI
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/127045
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-127045
record_format	dspace
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Física Entropy Configuration interaction Seniority DOCI
spellingShingle	Física Entropy Configuration interaction Seniority DOCI Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo E. Oña, Ofelia Beatriz Ayers, Paul W. Van Raemdonck, Mario Bultinck, Patrick Van Neck, Dimitri Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
topic_facet	Física Entropy Configuration interaction Seniority DOCI
description	The coefficients of full configuration interaction wave functions (FCI) for N-electron systems expanded in N-electron Slater determinants depend on the orthonormal one-particle basis chosen although the total energy remains invariant. Some bases result in more compact wave functions, i.e. result in fewer determinants with significant expansion coefficients. In this work, the Shannon entropy, as a measure of information content, is evaluated for such wave functions to examine whether there is a relationship between the FCI Shannon entropy of a given basis and the performance of that basis in truncated CI approaches. The results obtained for a set of randomly picked bases are compared to those obtained using the traditional canonical molecular orbitals, natural orbitals, seniority minimising orbitals and a basis that derives from direct minimisation of the Shannon entropy. FCI calculations for selected atomic and molecular systems clearly reflect the influence of the chosen basis. However, it is found that there is no direct relationship between the entropy computed for each basis and truncated CI energies.
format	Articulo Articulo
author	Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo E. Oña, Ofelia Beatriz Ayers, Paul W. Van Raemdonck, Mario Bultinck, Patrick Van Neck, Dimitri
author_facet	Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo E. Oña, Ofelia Beatriz Ayers, Paul W. Van Raemdonck, Mario Bultinck, Patrick Van Neck, Dimitri
author_sort	Alcoba, Diego Ricardo
title	Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
title_short	Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
title_full	Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
title_fullStr	Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
title_full_unstemmed	Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
title_sort	performance of shannon-entropy compacted n-electron wave functions for configuration interaction methods
publishDate	2016
url	http://sedici.unlp.edu.ar/handle/10915/127045
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bdutipo_str	Repositorios
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Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods

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