In this project we will perform density functional theory (DFT) based simulations with our WIEN2k package utilizing the very accurate augmented plane-wave method. In this context, we plan to develop a generalized gradient approximation with a modified correlation enhancement factor leading to improved energetics and geometries. We will also develop fast approximate exact exchange (-correlation) potentials (OEP) which depend only on density-related quantities (P02).
The implementation of a numerical stable and scalable correlation energy using the random phase approximation (RPA) into WIEN2k as well as all-electron GW (and Bethe-Salpeter) calculations, both with basis set extensions for unoccupied states, should provide accurate benchmark results (P02, P05). Developments of various empirical and “ab initio” van der Waals functionals with emphasis on fast methods and forces will be compared to meta-GGAs and RPA results (P02). Our new nuclear magnetic resonance module will be extended for metals (Knight-shifts) and the chemical shift dependency on the underlying DFT functional should be investigated (P02). We will collaborate in interfacing WIEN2k with DMFT (P03) and fRG (P16). Finally, large scale applications like reconstructions of the Fe3O4 (001) surface, defects in insulators (P05), magnetic nanoparticles (P14), 5d TM compounds (P15) or possible photocatalytic/ photovoltaic materials (P03) will conclude our investigations.
| Blaha, Peter Principal Investigator, P07 | Vienna University of Technology Institute of Materials Chemistry |
| Schwarz, Karlheinz Participating Researcher, P07 | Vienna University of Technology Institute of Materials Chemistry |
| Karsai, Ferenc Participating Researcher, P07 |
Vienna University of Technology Institute of Materials Chemistry |
 | Tran, Fabien Participating Researcher, P07 | Vienna University of Technology Institute of Materials Chemistry |
