Quasi-four-component method with numeric atom-centered orbitals for relativistic density functional simulations of molecules and solids
Rundong Zhao, Victor Wen‐zhe Yu, Kimberly Zhang, Yunlong Xiao, Yong Zhang, Volker Blüm
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.
Topics & Concepts
Component (thermodynamics)Dirac equationPhysicsDirac (video compression format)Relativistic quantum chemistryElectronic structureAtomic orbitalRange (aeronautics)GrapheneAtom (system on chip)Density functional theoryAtoms in moleculesMoleculeQuantum mechanicsMaterials scienceElectronComputer scienceComposite materialNeutrinoEmbedded systemAdvanced Chemical Physics StudiesGraphene research and applicationsBoron and Carbon Nanomaterials Research