First-principles calculations for topological quantum materials

Discoveries of topological states and materials have reshaped our understanding physics over the past 15 years. First-principles calculations had an important role in bridging theory topology experiments by predicting realistic materials. In this Review, we offer overview first-principles methodology on quantum First, unify different concepts same band inversion scenario. We then discuss using structures newly established databases. stress challenges characterizing symmetry-independent Weyl semimetals calculating surface states, closing with outlook exciting transport optical phenomena induced topology. been very successful This Technical Review covers provides a guide to study methods.