Approaches to dealing with high‐sized polynuclear systems with ab initio methods

Jiménez Calzado, Carmen; Malrieu, J.P.; Maynau, Daniel

doi:10.1063/1.2836065

Article

dc.creator	Jiménez Calzado, Carmen	es
dc.creator	Malrieu, J.P.	es
dc.creator	Maynau, Daniel	es
dc.date.accessioned	2016-11-15T09:01:48Z
dc.date.available	2016-11-15T09:01:48Z
dc.date.issued	2007
dc.identifier.citation	Jiménez Calzado, C., Malrieu, J.P. y Maynau, D. (2007). Approaches to dealing with high‐sized polynuclear systems with ab initio methods. AIP Conference Proceedings, 963 (2), 291-294.
dc.identifier.issn	0094-243X	es
dc.identifier.uri	http://hdl.handle.net/11441/48575
dc.description.abstract	This contribution sununarizes sorne of the theoretical strategies developed in the recent past to study systems with an increasing size and complexity by means of accurate extended CI calculations. Sorne examples ofthe capabilities of these strategies are also given, conceming the evaluation of magnetic exchange constants, as well as many other effective interaction parameters, such as hopping integrals, on-site Coulomb repulsion, four-body exchange term, ... on 2D and spin-ladder cuprates, polyoxovanadates, as well as polynuclear molecular compounds	es
dc.format	application/pdf	es
dc.language.iso	eng	es
dc.publisher	American Institute of Physics Publising LLC	es
dc.relation.ispartof	AIP Conference Proceedings, 963 (2), 291-294.
dc.rights	Attribution-NonCommercial-NoDerivatives 4.0 Internacional	*
dc.rights.uri	http://creativecommons.org/licenses/by-nc-nd/4.0/	*
dc.subject	Magnetic interactions	es
dc.subject	Charge transfer	es
dc.subject	Extended CI calculations	es
dc.subject	Local orbitals	es
dc.subject	High-Tc cuprates	es
dc.subject	Molecular magnets	es
dc.title	Approaches to dealing with high‐sized polynuclear systems with ab initio methods	es
dc.type	info:eu-repo/semantics/article	es
dc.type.version	info:eu-repo/semantics/publishedVersion	es
dc.rights.accessrights	info:eu-repo/semantics/openAccess	es
dc.contributor.affiliation	Universidad de Sevilla. Departamento de Química Física	es
dc.relation.publisherversion	http://dx.doi.org/10.1063/1.2836065	es
dc.identifier.doi	10.1063/1.2836065
idus.format.extent	4 p.	es
dc.journaltitle	AIP Conference Proceedings	es
dc.publication.volumen	963	es
dc.publication.issue	2	es
dc.publication.initialPage	291	es
dc.publication.endPage	294	es
dc.identifier.idus	https://idus.us.es/xmlui/handle/11441/48575

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