Modelling of complex materials
Title: Modelling of complex materials
SNIC Project: SNIC 2019/2-15
Project Type: SNIC Large Compute
Principal Investigator: Natalia Skorodumova <snv123@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2020-01-01 – 2021-01-01
Classification: 10304 10302
Keywords:

Abstract

The project is dedicated to the ab initio calculations of complex oxide materials for clean energy and environmentally friendly applications. The properties will study includes ionic and electronic conductivity in oxides, defect formation, dopant distribution and segregation, surface properties and surface and catalytic reactions on oxides and complex substrates. The calculations will include DFT based methods as well as DFT+U and hybrid functionals, GW and Bethe-Salpeter methods. Both standard DFT implementations, like Vasp and QuantumEspresso, and Monte Carlo and kinetic Monte Carlo codes, developed by us, will be used in the inversigation. This project will be the main computational resource for 4 PhD students and 4 postdocs