DFT based calculations for solids using WIEN2k

Peter Blaha
Institute of Materials Chemistry , TU Vienne, Autriche
Mardi 4 Décembre 2012, 14^h00
bibliothèque LCT, tour 12 - 13, 4e étage

I'll give a brief introduction into DFT calculations and the augmented plane wave method, which forms the basis of WIEN2k. I'll then discuss various features of WIEN2k including TB-mBJ calculations for gaps in semiconductors or insulators, NMR chemical shifts or X-ray absorption spectroscopy including explicit electron-hole interactions via the BSE approach. Finally some large scale applications like the h-BN/Rh(111) nanomesh will demonstrate the ability of WIEN2k to treat efficiently very large (metallic) systems.