CASUS Institute Seminar, Kay Dewhurst, MPI-Halle

I will discuss recent developments for increasing the predictiveness of density functional theory (DFT) for static and time-dependent phenomena in solids. These go beyond simply improving the Coulombic exchange-correlation functional. They are: direct relativistic interaction terms; exchange-correlation functionals for these terms; extending length and time scales; including nuclear motion and Maxwell’s equations. I will present the results from recent calculations using the long-range ansatz [T. Müller, S. Sharma, E. K. U. Gross, and JKD, Phys.
Rev. Lett. 125, 256402 (2020)] as well as from a new ab-initio theory designed for time-evolution of the superconducting state.