Hylleraas researcher and affiliated researcher at Northeastern University in Boston (USA), will be giving a talkas part of the virtual talk series of the Relativistic Effects and Heavy Elements (REHE) conference. The title of his talk is "Band structures of 2D materials from efficient all-electron four-component Kohn-Sham theory using Gaussian-type orbitals". The talk is available for viewing and questions during August 27-September. Attendence is free, but require registration. To visit the webinar, please follow this link.
Abstract: In the talk, I will present band structures of 2D transition metal dichalcogenides in various structural phases known for large spin-orbit-induced splittings and exhibiting the quantum spin Hall effect. The results were obtained at an accurate all-electron level of theory based on the four-component Dirac-Coulomb Hamiltonian using uncontracted triple-zeta Gaussian-type basis sets without removing any diffuse functions. I will discuss the technology necessary for efficient and stable convergence of the large-scale calculations of these materials.