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Evento

Título:: Klaus Capelle: Density functionals beyond LDA
quando:: 03.11.2011 11.00 h
onde:: Matéria Condensada Teórica - Niterói
Categoria:: Seminários

Descrição

Density functionals beyond LDA: where to go and why?

Klaus Capelle (UFABC)

Computational methods based on density-functional theory are pervading most of solid-state physics and quantum chemistry. The simplest approximation that makes quantum mechanical calculations for real systems possible is the local-density approximation (LDA). However, this approximation is insufficient for many applications, ranging from strongly correlated solids to weakly bound molecules. In this talk a pedagogical overview of available improvements on LDA is combined with a more detailed look at a few improvements recently developed by us. (O seminário será ministrado em português.)