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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Detalles Bibliográficos
Autores principales: Massaccesi, Gustavo Ernesto, Oña, Ofelia Beatriz
Publicado: 2016
Materias:
Configuration interaction
DOCI
Entropy
Seniority
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v135_n6_p_Alcoba
http://hdl.handle.net/20.500.12110/paper_1432881X_v135_n6_p_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_1432881X_v135_n6_p_Alcoba
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spelling paper:paper_1432881X_v135_n6_p_Alcoba2023-06-08T16:14:16Z Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz Configuration interaction DOCI Entropy Seniority 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. © 2016, Springer-Verlag Berlin Heidelberg. Fil:Massaccesi, G.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Oña, O.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2016 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v135_n6_p_Alcoba http://hdl.handle.net/20.500.12110/paper_1432881X_v135_n6_p_Alcoba
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Configuration interaction
DOCI
Entropy
Seniority
spellingShingle Configuration interaction
DOCI
Entropy
Seniority
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
topic_facet Configuration interaction
DOCI
Entropy
Seniority
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. © 2016, Springer-Verlag Berlin Heidelberg.
author Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
author_facet Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
author_sort Massaccesi, Gustavo Ernesto
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 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v135_n6_p_Alcoba
http://hdl.handle.net/20.500.12110/paper_1432881X_v135_n6_p_Alcoba
work_keys_str_mv AT massaccesigustavoernesto performanceofshannonentropycompactednelectronwavefunctionsforconfigurationinteractionmethods
AT onaofeliabeatriz performanceofshannonentropycompactednelectronwavefunctionsforconfigurationinteractionmethods
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