Electronic excited states of F-elements in solids

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dc.contributor.author Seijo, Luis
dc.date.issued 2010-07-07
dc.identifier.citation Seijo, L. (2010). Electronic excited states of F-elements in solids. A 'IX Girona Seminar'. Girona: Universitat. [Consulta 6 setembre 2010]. Disponible a: http://hdl.handle.net/10256.1/1723
dc.identifier.uri http://hdl.handle.net/10256.1/1723
dc.description.abstract Electronic excited states of f-elements (lanthanides and actinides) in solids are involved in many advanced technologies ranging from solid-state lighting (SSL) to advanced nuclear energy systems (ANES). Their characteristics from the point of view of first-principles calculations and their computational demands are discussed in this presentation. Some wave function based applications (two-step CASSCF/CASPT2 + spin-orbit CI embedded-cluster calculations) are shown in materials like Ce-doped YAG, Yb-doped CsCaBr3, and U-doped Cs2NaYCl6, aimed at illustrating complexities of the computational problems and potentialities of first-principles calculations, and to introduce next future computational challenges implied by these types of manifolds of excited states
dc.format.mimetype video/H263
dc.format.mimetype audio/mpeg
dc.language.iso eng
dc.publisher Universitat de Girona. Departament de Química
dc.publisher Universitat de Girona. Institut de Química Computacional
dc.relation.ispartofseries IX Girona Seminar
dc.rights Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
dc.rights.uri http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
dc.subject Química quàntica -- Congressos
dc.subject Quantum chemistry -- Congresses
dc.title Electronic excited states of F-elements in solids
dc.type info:eu-repo/semantics/lecture

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