Workshop on
This workshop focuses on the application of density-functional theory (DFT) to electronic structure and total energy calculations in different scientific fields. The characteristics and merits of DFT calculations will be discussed, and exemplified through practical, hands-on tutorials using the plane-wave pseudopotential method, in particular the computer code SFHIngX developed at the Fritz-Haber-Institut. Other first-principles approaches (e.g. FP-LAPW, APW+lo, PAW, Dmol^3) will also be discussed. It is the aim of the workshop that participants gain a broad (and deep) understanding of what DFT calculations can provide. The workshop programme combines morning lectures, which elucidate the theoretical concepts and numerical procedures, with practical sessions in the computer laboratory where realistic research problems are tackled and the basics of the calculations explained and demonstrated. In addition to condensed-matter physics, special emphasis is placed on fields like biology and surface chemistry. The workshop is part of a biennial series and follows previous events in 1994, 1996, 1999 , and 2001.
