We study electronic and magnetic properties of crystalline materials by using various numerical methods. Starting with density functional theory (DFT) band-structure calculations, we perform a detailed microscopic analysis based on many-body methods. Depending on the problem at hand, these are DFT+U and hybrid-functional calculations, simulations of spin models, or a DFT plus dynamical mean-field theory (DFT+DMFT) treatment. The results can be directly compared with experimental photoemission (PES, ARPES), thermodynamical (magnetic susceptibility, specific heat, magnetization), spectroscopic (ESR, NMR), and neutron scattering (diffraction, INS) data. Together with experimental colleagues, we develop an infrastructure to facilitate machine learning on data sets comprising numerical and experimental data.
Our aims are:
We are primarily interested in the following materials:
Our computational toolbox includes:
|Name||Dr. Oleg Janson|