Electronic structure calculations of solids using the WIEN2k package for material sciences

摘要

In studies of the electronic structure of solids, the augmented plane wave (APW) method is the basis for the solution of the Kohn-Sham equations of density functional theory (DFT). The different versions and developing steps are discussed in terms of linearization, full potential, local orbitals, mixed basis sets, relativistic effects and computational aspects, as employed in the WIEN2k code.