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

 

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Opened Access Approaches to dealing with high‐sized polynuclear systems with ab initio methods
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Author: Calzado, C.J.
Malrieu, J.P.
Maynau, Daniel
Department: Universidad de Sevilla. Departamento de Química Física
Date: 2007
Published in: AIP Conference Proceedings, 963 (2), 291-294.
Document type: Article
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
Cite: Calzado, C.J., 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.
Size: 1.232Mb
Format: PDF

URI: http://hdl.handle.net/11441/48575

DOI: 10.1063/1.2836065

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