Spin-Orbit Coupling in the ab initio Pseudopotential Framework

2026-07-072026-07-07http://salesiana.dossiersoluciones.com/handle/123456789/16894We describe the implementation of total angular momentum dependent pseudopotentials in a plane wave formulation of density functional theory. Our approach thus goes beyond the scalar-relativistic approximation usually made in ab initio pseudopotential calculations and explicitly includes spin-orbit coupling. We outline the necessary extensions and compare the results to available all-electron calculations and experimental data.4 pages, 1 figure, 3 tablesCondensed MatterSpin-Orbit Coupling in the ab initio Pseudopotential Frameworktext