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Alcoba, D.R.; Torre, A.; Lain, L.; Massaccesi, G.E.; Oña, O.B.; Ayers, P.W.; Van Raemdonck, M.; Bultinck, P.; Van Neck, D. "Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods" (2016) Theoretical Chemistry Accounts. 135(6)
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Abstract:

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.

Registro:

Documento: Artículo
Título:Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
Autor:Alcoba, D.R.; Torre, A.; Lain, L.; Massaccesi, G.E.; Oña, O.B.; Ayers, P.W.; Van Raemdonck, M.; Bultinck, P.; Van Neck, D.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, Bilbao, 48080, Spain
Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de la Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (s/n), Sucursal 4, CC 16, La Plata, 1900, Argentina
Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, Hamilton, ON L8S 4M1, Canada
Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S3), Gent, 9000, Belgium
Center for Molecular Modeling, Ghent University, Technologiepark 903, Zwijnaarde, 9052, Belgium
Palabras clave:Configuration interaction; DOCI; Entropy; Seniority
Año:2016
Volumen:135
Número:6
DOI: http://dx.doi.org/10.1007/s00214-016-1905-x
Título revista:Theoretical Chemistry Accounts
Título revista abreviado:Theor. Chem. Acc.
ISSN:1432881X
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v135_n6_p_Alcoba

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Citas:

---------- APA ----------
Alcoba, D.R., Torre, A., Lain, L., Massaccesi, G.E., Oña, O.B., Ayers, P.W., Van Raemdonck, M.,..., Van Neck, D. (2016) . Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods. Theoretical Chemistry Accounts, 135(6).
http://dx.doi.org/10.1007/s00214-016-1905-x
---------- CHICAGO ----------
Alcoba, D.R., Torre, A., Lain, L., Massaccesi, G.E., Oña, O.B., Ayers, P.W., et al. "Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods" . Theoretical Chemistry Accounts 135, no. 6 (2016).
http://dx.doi.org/10.1007/s00214-016-1905-x
---------- MLA ----------
Alcoba, D.R., Torre, A., Lain, L., Massaccesi, G.E., Oña, O.B., Ayers, P.W., et al. "Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods" . Theoretical Chemistry Accounts, vol. 135, no. 6, 2016.
http://dx.doi.org/10.1007/s00214-016-1905-x
---------- VANCOUVER ----------
Alcoba, D.R., Torre, A., Lain, L., Massaccesi, G.E., Oña, O.B., Ayers, P.W., et al. Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods. Theor. Chem. Acc. 2016;135(6).
http://dx.doi.org/10.1007/s00214-016-1905-x