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dc.contributor.author
Van Raemdonck, Mario
dc.contributor.author
Alcoba, Diego Ricardo
dc.contributor.author
Poelmans, Ward
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De Baerdemacker, Stijn
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Torre, Alicia
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Lain, Luis
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Massaccesi, Gustavo Ernesto
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Van Neck, D.
dc.contributor.author
Bultinck, P.
dc.date.available
2018-06-11T18:13:33Z
dc.date.issued
2015-09
dc.identifier.citation
Van Raemdonck, Mario; Alcoba, Diego Ricardo; Poelmans, Ward; De Baerdemacker, Stijn; Torre, Alicia; et al.; Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions; American Institute of Physics; Journal of Chemical Physics; 143; 9-2015; 104106-104106
dc.identifier.issn
0021-9606
dc.identifier.uri
http://hdl.handle.net/11336/48124
dc.description.abstract
A class of polynomial scaling methods that approximate Doubly Occupied Configuration Interaction (DOCI) wave functions and improve the description of dynamic correlation is introduced. The accuracy of the resulting wave functions is analysed by comparing energies and studying the overlap between the newly developed methods and full configuration interaction wave functions, showing that a low energy does not necessarily entail a good approximation of the exact wave function. Due to the dependence of DOCI wave functions on the single-particle basis chosen, several orbital optimisation algorithms are introduced. An energy-based algorithm using the simulated annealing method is used as a benchmark. As a computationally more affordable alternative, a seniority number minimising algorithm is developed and compared to the energy based one revealing that the seniority minimising orbital set performs well. Given a well-chosen orbital basis, it is shown that the newly developed DOCI based wave functions are especially suitable for the computationally efficient description of static correlation and to lesser extent dynamic correlation.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
-
dc.subject.classification
Astronomía
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-05-04T21:31:03Z
dc.journal.volume
143
dc.journal.pagination
104106-104106
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Nueva York
dc.description.fil
Fil: Van Raemdonck, Mario. Ghent University; Bélgica
dc.description.fil
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
dc.description.fil
Fil: Poelmans, Ward. Ghent University; Bélgica
dc.description.fil
Fil: De Baerdemacker, Stijn. Ghent University; Bélgica
dc.description.fil
Fil: Torre, Alicia. Universidad del País Vasco; España
dc.description.fil
Fil: Lain, Luis. Universidad del País Vasco; España
dc.description.fil
Fil: Massaccesi, Gustavo Ernesto. Universidad de Barcelona. Facultad de Física. Departamento de Física Fomental; España
dc.description.fil
Fil: Van Neck, D.. Ghent University; Bélgica
dc.description.fil
Fil: Bultinck, P.. Ghent University; Bélgica
dc.journal.title
Journal of Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/1.4930260
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