Workshop on Application of Density-Functional Theory in Condensed Matter Physics, Surface Physics Chemistry, Engineering, and Biology
21-30 July 2003 Fritz-Haber-Institut, D-15195 Berlin, Germany
This ten-day course was focused on the application of density-functional theory to electronicstructure calculations in different scientific fields and aimed at providing a practical introduction to the handling of pertinent software packages. The workshop programme combined morning lectures, which elucidate the theoretical concepts and numerical procedures, with hands-on sessions in the computer laboratory where realistic research problems were tackled. In addition to condensed matter physics, special emphasis was placed on fields like biology and surface chemistry.
The workshop was organized by a team of researchers at the Ritz-Haber-Institut der MaxPlanck-Gesellschaft in Berlin (Peter Kratzer, Catherine Stampfl, Ricardo Gomez Abal, Arno Schindlmayr, Jorg Neugebauer and Matthias Scheffier). As conference venue, we had chosen Harnack-Haus, i.e., the Conference Center of the Max-Planck-Gesellschaft in Berlin, just across the street from the Theory Department of the Fritz-Haber-Institut. For the practical sessions, a computer lab with thirty LINUX PCs had been set up. During these afternoon sessions, post-dots and Ph.D. students from the Theory Department at the Fritz-Haber-Institute were available to answer questions from the participants and to assist them in tackling the practical exercises.
The workshop was attended by about sixty scientists from all over the world, in particular Ph.D. students and young researchers. Thanks to financial support by ESF, we could give out bursaries to some Ph.D. students from European labs, that covered part of their local costs. In order to guarantee computer access and individual attention during the tutorial sessions, the number of participants had to be limited to about sixty, although we had received more than eighty applications. We tried our best to ensure a fair selection but obviously could not do justice to all applicants. Thus here comes a big "SORRY" to those we had to reject.
Aimed especially at young researchers and Ph.D. students in the wider field of electronicstructure calculations, the workshop programme was concerned with a detailed discussion of basic aspects of density-functional theory and its application in different contexts. In particular, it was interesting to hear about the various implementations of density functional theory directly from the experts: P. Blaha presented the linearized augmented-plane-wave method (LAPW) and the APW+lo approach for all-electron calculations, while P. Bloechl introduced the projector-augmented plane-wave method (PAW) to the audience. As an example of an allelectron method based on localized orbitals, the code DMO13 was discussed by J. Behler. The pseudopotential-plane-wave method was explained in detail in several lectures (J. Neugebauer, S. Boeck, E. Pehlke, M. Fuchs). Special attention was paid to an assessment of the reliability and computational performance of the various methods (M. Scheffler, P. Kratzer). Ab initio molecular dynamics (L. Ismer) and perturbative schemes for excited states, such as the GW approximation (A. Schindlmayr) and time-dependent density-functional theory (K. Tatarczyk), as well as the exact-exchange functional (A. Qteish), were also covered. Besides the lectures, there were six hands-on sessions in which the practical use of the SFHIngX computer code (a plane-wave pseudopotential implementation recently developed at the Ritz-Haber-Institut), the construction of pseudopotentials and the calculation of quasiparticle band structures in the GW approximation (code from the group of R. Godby, York) were taught.
More detailled information (the workshop programme, complete with abstracts and full lecture notes) is available at
http://www.fhi-berlin.mpg.de/th/Meetings/FHImd2OO3/
From the response by the participants, we trust that the knowledge provided
in the lectures, and in particular in the practical sessions, was most helpful
in boosting their scientific projects. The workshop programme left ample time
for individual study at the computer lab in the evenings or during the weekend,
and many of the participants took this opportunity to improve their acquaintance
with electronic-structure calculations. Summarizing our own experience with
this workshop, the organizers judge that the selection of participants had resulted
in a good mixture of novices and already somewhat experienced researchers in
the field. Thus the participants could benefit not only from the lectures and
practical sessions, but also from discussions with other participants. The lively
discussions at the poster session (35 posters were presented) showed that many
participants are already successfully pursuing their own research projects in
the field.
More details may be found in newsletter 59 from page 11