After successful completion of the course, students are able to apply the numerical methods involved in their respective project and to critically assess their results, e.g., convergence with respect to numerical parameters.
The students select a project from the portfolio below. The project work includes both the application of existing software packages (e.g. wien2k) and development of new numerical tools. The mix of these activities depends on the selected project as varies from 100% development to 90% application.
Thematic groups:
Calculation of electronic structure of topical materials using density functional theory (wien2k), dynamical mean-field theory (ALPS, w2dynamics) with quantum Mote-Carlo solver.
Constructruction of effective models of real materials using Wannier functions (wien2wannier, wannier90), strong-coupling expansion, etc. Analysis of the models using numerical linear spin-wave theory, exact diagonalization (Mathematica, julia) or Monte-Carlo simulations.
Calculation of core-level spectra of materials of interest using na in-house exact diagonalization code with the aim of quantitative description of experimental data or quantitative predictions with the focus on strongly-correlated materials.
