International Workshop on Computational Physics and Materials Science: "Progress in Ab Initio Computational Methods for Condensed Matter"
8-10 January 2004 CNRS Campus, Gif-sur-Yvette, France
The aim of this three-day workshop was to give a snapshot of the state of the art concerning computational methods in materials science through the presentation of some recent works. The sessions have been chosen in order to illustrate the vast applicability and the increasing complexity of ab initio calculations, and to explore their capability to deal even with systems of technological or biological interest. The workshop was also intended as a way to promote links among scientist coming from different communities and favour the exchange of ideas between distant fields, ranging from methods involving multiple time and length scales, to catalysis, or to strongly correlated materials.
The workshop was part of the series of "Total Energy" workshops started in Oxford (1983) and continued up to Trieste (2001, 2003), Miraflores de la Sierra (2000) and Tenerife (2002). The 2004 edition was organized locally by members of the theory group of the Laboratoire des Solides Irradies (a laboratory of the CNRS, CEA and the Ecole Polytechnique) at the Ecole Polytechnique, Palaiseau, France (Valerio Olevano, Lucia Reining, Nathalie Vast). The scientific committe was composed by Alfonso Baldereschi, Stefano Baroni, Giulia Galli, Mike J. Gillan, Xavier Gonze, Jisoon Ihm, Erik Koch, Karel Kunc, Steven G. Louie, Richard Needs, Pablo Ordejon, Michele Parrinello and David Vanderbilt. The CNRS Campus in Gif (about 10 kilometers from the Ecole Polytechnique) was chosen as a very convenient site for this workshop, since Gif is well connected to Paris by public transportation, it is a pleasant place, and the Campus offers all facilities within walking distance (a guesthouse, restaurant, lecture hall, and rooms for discussions in the castle).
The workshop was attended by about 90 scientists in total, of which about 30 came from all over the world, and 60 from the Paris region. On average, every session was attended by 70 to 80 persons. In fact, as hoped the program has also attracted many researchers who are not directly working in the field, for example experimentalists who used this opportunity to get informed about ongoing developments in our community. Thanks to financial support by the ESF through Psi-k, on top of support from CNRS, CEA, the Ecole Polytechnique, the Region Ile-de-France, and the Institut Franqais du Petrole, we could cover essentially local expenses of many young researchers from European labs, and help to create an informal atmosphere through common meals and refreshments, without charging a registration fee to the participants.
In fact, the two things that have generally been most appreciated about this workshop was the quality of the talks and posters (see the program of oral contributuions below, and more details including abstracts of talks and posters at the website http://theory.lsi.polytechnique.fr/events/workshops/gif2004.html), and the discussions, that were particularly lively and continuous, including the official discussion time (10 minutes) after each talk, but also the coffee breaks, lunches and the poster session, involving physicists and chemists, experts and newcomers, theoreticians and experimentalists. There was also a strong participation in the round table dealing with the future of our field - that includes of course the future of our computer codes, but also, most importantly, the (uncertain) future of the young researchers!
In conclusion, one could note that the interest in ab initio calculations as a tool for the investigation of materials, complementary to experimental approaches, has increased significantly, at least in France. In a sense, it has been timely to have this workshop here in 2004. We can hope that it has stimulated at the same time an increasing exchange of ideas between experts, and increasing publicity for the potential of ab initio calculations in other communities.
The report can be found in newsletter 61 from page 60.