DFT calculations of solids and surfaces using WIEN2k
Theoretical calculations provide the basis for the understanding of electronic, magnetic, optical or mechanical properties of matter and thus are essential for the development of functional materials. Most of the current state-of-the-art theoretical methods for solids are based on density functional theory (DFT). The resulting Kohn-Sham equations need to be solved efficiently on a computer. Over the last 30 years the group of Peter Blaha has developed WIEN2k, a “Full-potential augmented-plane-wave plus local orbitals” program package. This code has become one of the most widely used programs for simulations of solid state properties (more than 1800 registrations worldwide) and is in particular known for its high accuracy and reliability. It allows for an efficient structural optimization and then calculates the electronic (and magnetic) structure of a solid. Furthermore WIEN2k can interpret/predict various spectroscopic properties like STM, optical absorption, UPS, XPS (core level shifts), XANES, EELS, Mössbauer, NMR and IR or Raman spectra. The group of Prof. Blaha has applied it to various materials science problems dealing with solids, surfaces and nanostructures.
In the context of Solids4Fun a combination of theory and experiment is essential. It shall not only widen the horizon of PhD students working in a particular field, but shall teach them that “experiments without theory” but also “theory without experiment” provides often only very limited information and only a combined approach may lead to real progress.