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Adding a new dimension to DFT calculations of solids ...

Lecture notes from the WIEN2k-workshop 2013 at PennState University:

On this page you find the presentation and exercises of this workshop. It is strongly recommended that newcomers to WIEN2k or solid state modelling checkout these files. But even for more experienced users might find useful tricks or procedures for certain tasks.

  • Introduction to Solid State theory, DFT and the APW-method (K.Schwarz)
  • Introduction to the WIEN2k code (P.Blaha)
  • This presentation starts out with an explanation of the basic features of WIEN2k. It continues to discuss the most important input/output/scf files. Further on details of tasks like the calculation of DOS and bandstructures, strutural optimization (Volume and atomic positions), Baders AIM concepts, supercell models and phonons are given.

  • Introduction to itinerant magnetism (K.Schwarz)
  • Relativistic effects, spin-orbit coupling and non-collinear magnetism (X. Rocquefelte)
  • Introduction to optical properties with WIEN2k in the independent particle approximation (E. Assmann))
  • Dielectric response, optical constants, how to do it in WIEN2k and results for a few examples

  • Introduction to core level spectroscopy (XAS, EELS) (K. Jorissen)
  • Principles of core hole spectoscopy, selection rules, core hole-calculations

  • Advanced DFT, Hybrid-DFT, beyond the independent particle approximation (BSE) (P. Blaha)
  • Jacob's ladder, performance of various GGAs, TB-mBJ potential, GW, hybrid-DFT, BSE

  • Correlated electrons, LDA+U, DMFT, Wannier functions (E. Assmann)
  • Hyperfine interactions (S. Cottenier):
  • Hyperfine fields, quadrupole interactions (electric field gradients), Moessbauer isomer shifts. There is also a video about this talk which you can view.

  • Calculation and interpretations of NMR Chemical shifts (P. Blaha)
  • Macroscopic polarization and Berry phases in WIEN2k with BerryPI (O. Rubel)
  • Polariztion, Born effetive charges, Piezoelectricity

  • Transport, thermoelectrics (J. Sofo)

  • Installtion of Wien2k (P.Blaha)
  • Cloud computing (K. Jorissen)

  • Exercises (P. Blaha)

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