The contracted Schrödinger equation methodology: Study of the third-order correlation effects

In this paper we analyse the relevant role played by the third-order correlation terms in the contracted Schrödinger equation (CSE) methodology. The quality of the approximations used when evaluating these terms influence significantly both the convergence of the iterative procedure and the accuracy...

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Guardado en:
Detalles Bibliográficos
Publicado: 2007
Materias:
Contracted Schrödinger equation
Correlation matrix
Excited states
Reduced density matrix
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v118_n3_p503_Valdemoro
http://hdl.handle.net/20.500.12110/paper_1432881X_v118_n3_p503_Valdemoro
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_1432881X_v118_n3_p503_Valdemoro
record_format dspace
spelling paper:paper_1432881X_v118_n3_p503_Valdemoro2025-07-30T18:49:59Z The contracted Schrödinger equation methodology: Study of the third-order correlation effects Contracted Schrödinger equation Correlation matrix Excited states Reduced density matrix In this paper we analyse the relevant role played by the third-order correlation terms in the contracted Schrödinger equation (CSE) methodology. The quality of the approximations used when evaluating these terms influence significantly both the convergence of the iterative procedure and the accuracy of the final energy value obtained. But where the performance of these approximating algorithms for the third-order terms becomes crucial is in the study of those states whose description, at first-order, needs more than one Slater determinant. This is still an unsolved problem, which is analysed here. Two possible ways for approximately solving this problem are outlined here. © 2007 Springer-Verlag. 2007 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v118_n3_p503_Valdemoro http://hdl.handle.net/20.500.12110/paper_1432881X_v118_n3_p503_Valdemoro
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Contracted Schrödinger equation
Correlation matrix
Excited states
Reduced density matrix
spellingShingle Contracted Schrödinger equation
Correlation matrix
Excited states
Reduced density matrix
The contracted Schrödinger equation methodology: Study of the third-order correlation effects
topic_facet Contracted Schrödinger equation
Correlation matrix
Excited states
Reduced density matrix
description In this paper we analyse the relevant role played by the third-order correlation terms in the contracted Schrödinger equation (CSE) methodology. The quality of the approximations used when evaluating these terms influence significantly both the convergence of the iterative procedure and the accuracy of the final energy value obtained. But where the performance of these approximating algorithms for the third-order terms becomes crucial is in the study of those states whose description, at first-order, needs more than one Slater determinant. This is still an unsolved problem, which is analysed here. Two possible ways for approximately solving this problem are outlined here. © 2007 Springer-Verlag.
title The contracted Schrödinger equation methodology: Study of the third-order correlation effects
title_short The contracted Schrödinger equation methodology: Study of the third-order correlation effects
title_full The contracted Schrödinger equation methodology: Study of the third-order correlation effects
title_fullStr The contracted Schrödinger equation methodology: Study of the third-order correlation effects
title_full_unstemmed The contracted Schrödinger equation methodology: Study of the third-order correlation effects
title_sort contracted schrödinger equation methodology: study of the third-order correlation effects
publishDate 2007
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v118_n3_p503_Valdemoro
http://hdl.handle.net/20.500.12110/paper_1432881X_v118_n3_p503_Valdemoro
_version_ 1840320722801524736

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