Band structures of 2D transition metal dichalcogenides from fully relativistic Dirac--Kohn--Sham theory using Gaussian-type orbitals

I will present first-principles studies of spin-orbit-driven features, such as the Rashba splitting and Z2 topological invariant, of band structures of 2D transition metal dichalcogenides in 2H, 1T, and 1T' structural phases obtained from the fully relativistic Dirac-Kohn-Sham theory based on the Gaussian-type orbitals. I will discuss methodological adaptations enabling smooth parallelization and convergence of the electronic structure solver in cases where diffuse functions cause linear dependancies of basit sets. The presented method does not employ pseudopotentials and describes all electronic states on equal footing - enabling direct studies of material properties that originate in the relativistic theory and depend heavily on the electron density near nuclei, such as the spin Hamiltonian parameters.