Quasi-four-component method with numeric atom-centered orbitals for relativistic density functional simulations of molecules and solids

Abstract

Relativistic effects are essential ingredients of electronic structure based theory and simulation of molecules and solids. The consequences of Dirac's equation are already measurable in the lightest-element solids (e.g., graphene) and they cannot be neglected in materials containing mid-range or heavy elements. The quasi-four-component method, here implemented and benchmarked across a broad range of systems, seamlessly incorporates all four components of Dirac's equation in efficient, precise electronic structure based simulations of materials up to large and complex systems.