Workshop III: Density-Functional Theory Calculations for Modeling Materials and Bio-Molecular Properties and Functions – A Hands-On Computer Course

October 30 - November 5, 2005


This hands-on course focuses on the application of density-functional theory (DFT) to electronic-structure and total-energy calculations in different scientific fields. It gives an introduction to density-functional theory and methods to solve the Kohn-Sham equation. To obtain hands-on experience with such calculations the (full-potential) Augmented Plane Wave plus local orbitals (APW+lo) method as embodied in the WIEN2k code will be used. It is the aim of the workshop that participants gain a broad (and deep) understanding of what DFT calculations can provide. The workshop program combines morning lectures, which elucidate the theoretical concepts and numerical procedures, with practical sessions in the computer laboratory where the basics of the calculations explained and demonstrated and simple research problem tackled. In addition to condensed matter physics, emphasis is placed on fields like biology and surface chemistry.

The program will begin in the afternoon on Sunday, October 30, 2005, and finish at noon on Saturday, November 5, 2005. Topics that will be covered:

  • APW and LAPW method
  • the WIEN2k code
  • Comparison of different methods and codes
  • Algorithms for total-energy minimization and forces
  • k-point summation and “electron temperature”
  • Structure optimization, phase transitions, phonons
  • Exchange-correlation functionals
  • Charge densities, energy bands, density of states, and Fermi surfaces
  • QM/MM calculations and applications to Biophysics
  • Ab initio molecular dynamics, kinetic Monte Carlo, and thermodynamics
  • core-level shifts
  • Spin-orbit coupling, magnetism, strongly correlated electrons: charge-, spin- and orbital ordering
  • Excited states: GW and TD-DFT calculations
  • Exact exchange

Organizing Committee

Peter Blaha (Technische Universität Wien)
Karsten Reuter (Fritz-Haber-Institut der Max-Planck-Gesellschaft, Theory Department)
Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft, Theory Department)
Karlheinz Schwarz (Technische Universität Wien)