"A first-principles approach to realistic correlated electron systems: some applications and perspectives"

V. VILDOSOLA

Bariloche

Workshop; Materials by Design; 2013

Instituto Balseiro

In this talk, we will describe a first-principles approach capable ofhandling systems with strong local electron-electron interactions. Thisapproach combines the density functional theory (DFT) and the dynamicalmean-field theory (DMFT) in the framework of a well-known full-potentialaugmented plane-wave method. This tool has probed to be very useful whentrying to assess the degree of electron correlations in new materials. Wewill describe the case of the Fe-based high Tc superconductor, LaFeAsO,and mention briefly some other recent results obtained for othermaterials.