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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

Autor: Seijo, Luis
Data: 7 juliol 2010
Resum: 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
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Cita: 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
Accés al document: http://hdl.handle.net/10256.1/1723
Llenguatge: eng
Editor: Universitat de Girona. Departament de Química
Universitat de Girona. Institut de Química Computacional
Col·lecció: IX Girona Seminar
Drets: Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
URI Drets: http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
Matèria: Química quàntica -- Congressos
Quantum chemistry -- Congresses
Títol: Electronic excited states of F-elements in solids
Tipus: info:eu-repo/semantics/lecture
Repositori: DUGiMedia

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