Materials theory, what we can calculate and what we can not

by Olle Eriksson (Uppsala University)

Thursday 14 Nov 2024, 15:15 → 16:15 Europe/Stockholm

Density Functional Theory (DFT) is a quantum mechanical method primarily used to calculate the ground-state energy and related properties of atoms, molecules, and solids. It is highly effective in predicting crystal structures and molecular geometries, as well as reaction energies. However, DFT struggles with accurately evaluating the energy of systems where the needed accuracy of the energy resolution is high. In addition, DFT has problems with systems where strong correlation effects are important, such as transition metal complexes and Mott insulators. In this talk the basic ideas behind DFT are outlined, and examples of practical calculations will be given. The latter involves examples of successes and failures, and I will outline some efforts to move forward to overcome these problems.