Quasipinning and selection rules for excitations in atoms and molecules

Postulated by Pauli to explain the electronic structure of atoms and molecules, the exclusion principle establishes an upper bound of 1 for fermionic natural occupation numbers {ni }. A recent analysis of the pure N-representability problem provides a wide set of inequalities for the {ni}, leading t...

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Detalles Bibliográficos
Autores: Benavides-Riveros, C., Springborg, M.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2015
País:España
Institución:Universidad de Zaragoza
Repositorio:Zaguán. Repositorio Digital de la Universidad de Zaragoza
OAI Identifier:oai:zaguan.unizar.es:56242
Acceso en línea:http://zaguan.unizar.es/record/56242
Access Level:acceso abierto
Descripción
Sumario:Postulated by Pauli to explain the electronic structure of atoms and molecules, the exclusion principle establishes an upper bound of 1 for fermionic natural occupation numbers {ni }. A recent analysis of the pure N-representability problem provides a wide set of inequalities for the {ni}, leading to constraints on these numbers. This has a strong potential impact on reduced density matrix functional theory as we know it. In this work we continue our study of the nature of these inequalities for some atomic and molecular systems. The results indicate that (quasi)saturation of some of them leads to selection rules for the dominant configurations in configuration interaction expansions, in favorable cases providing means for significantly reducing their computational requirements.

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