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: