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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Detalles Bibliográficos
Autores principales:	Valdemoro, C., Tel, L.M., Alcoba, D.R., Pérez-Romero, E.
Formato:	JOUR
Materias:	Contracted Schrödinger equation Correlation matrix Excited states Reduced density matrix
Acceso en línea:	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	todo:paper_1432881X_v118_n3_p503_Valdemoro
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spelling	todo:paper_1432881X_v118_n3_p503_Valdemoro2023-10-03T16:14:03Z The contracted Schrödinger equation methodology: Study of the third-order correlation effects Valdemoro, C. Tel, L.M. Alcoba, D.R. Pérez-Romero, E. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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 Valdemoro, C. Tel, L.M. Alcoba, D.R. Pérez-Romero, E. 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.
format	JOUR
author	Valdemoro, C. Tel, L.M. Alcoba, D.R. Pérez-Romero, E.
author_facet	Valdemoro, C. Tel, L.M. Alcoba, D.R. Pérez-Romero, E.
author_sort	Valdemoro, C.
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
url	http://hdl.handle.net/20.500.12110/paper_1432881X_v118_n3_p503_Valdemoro
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The contracted Schrödinger equation methodology: Study of the third-order correlation effects

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