
Adding a new dimension to DFT calculations of solids ...
Lecture notes from the WIEN2kworkshop 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 APWmethod (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, spinorbit coupling and noncollinear 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 holecalculations
Advanced DFT, HybridDFT, beyond the independent particle approximation (BSE) (P. Blaha)
Jacob's ladder, performance of various GGAs, TBmBJ potential, GW, hybridDFT, 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)
 Band structure, partial and total DOS, electron densities
 Volume optimization (Test of good computational parameters)
 Fermi surfaces
 Optimization of atomic positions using PORT or MSR1a
 Spinpolarized calculations, ferro and antiferromagnetism
 TBmBJ calculations of semiconductors and insulators
 HybridDFT calculations in WIEN2k
 Xray absorption including supercells and core hole effects
 LDA+U calculations for correlated systems
 Spinorbit effects
 Optical properties
 NMR Chemical shifts
 Wannier functions (wien2wannier and wannier90)
 Berry phases:
©2001 by P. Blaha and K. Schwarz
