Modelling of complex materials
Title: Modelling of complex materials
DNr: SNIC 2022/6-335
Project Type: SNIC Medium Storage
Principal Investigator: Natalia Skorodumova <>
Affiliation: Kungliga Tekniska högskolan
Duration: 2023-01-01 – 2024-01-01
Classification: 10304 10302


The project is dedicated to the ab initio calculations of complex materials used in clean energy and environmentally friendly applications. The properties we will study include ionic and electronic conductivity in oxides, defect energetics, dopant distribution and segregation, surface properties and surface and catalytic reactions on oxides and other complex substrates. The calculations will include DFT based methods, DFT+U and hybrid functionals, GW and Bethe-Salpeter methods as well as machine-learning potentials. Both standard DFT implementations, like Vasp and QuantumEspresso, and Monte Carlo and kinetic Monte Carlo codes, developed by us, will be used in the investigation. This project will be the main computational resource for our group (7 people).