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Electronic excited states of F-elements in solids

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

Universitat de Girona. Departament de Química

Universitat de Girona. Institut de Química Computacional

Author: Seijo, Luis
Date: 2010 July 7
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
Format: video/H263
audio/mpeg
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
Document access: http://hdl.handle.net/10256.1/1723
Language: eng
Publisher: Universitat de Girona. Departament de Química
Universitat de Girona. Institut de Química Computacional
Collection: IX Girona Seminar
Rights: Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
Rights URI: http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
Subject: Química quàntica -- Congressos
Quantum chemistry -- Congresses
Title: Electronic excited states of F-elements in solids
Type: info:eu-repo/semantics/lecture
Repository: DUGiMedia

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