Progress in Ab Initio Computational Methods for Condensed Matter
1) Workshop Title
Progress in Ab Initio Computational Methods for Condensed Matter
Purpose
The aim of this three-day workshop is to give a snapshot of the state of the art concerning computational material 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 atomic and electronic structure computational methods, and explore their capability to deal with systems of technological and biological interest, and even to show examples of industrial applications in the domain of catalysis. This workshop is also intended as a way to promote links among scientists coming from different communities and favour the exchange of ideas between distant fields, ranging from catalysis to strongly correlated materials.
Organizers
Local Organizers
Lucia Reining (corresponding organiser)
LSI, Ecole Polytechnique, 91128 Palaiseau, France
Email: 
Phone: +33 1 6933-3690, Fax: +33 1 6933-3022
Nathalie Vast
LSI, Ecole Polytechnique, 91128 Palaiseau, France
Email: 
Phone: +33 1 6933-3825, Fax: +33 1 6933-3022
Valerio Olevano
LSI, Ecole Polytechnique, 91128 Palaiseau, France
Email: 
Phone: +33 1 6933-3691, Fax: +33 1 6933-3022
Scientific Commitee
Alfonso Baldereschi
EPFL, Lausanne, Switzerland
Email: 
Stefano Baroni
SISSA and DEMOCRITOS, Trieste, Italy
Email: 
Giulia Galli
Lawrence Livermore National Laboratory, Livermore, USA
Email: 
Mike Gillan
University College of London, London, UK
Email: 
Jisoon Ihm
Seoul National University, Seoul, Korea
Email: 
Erik Koch
MPI Stuttgart, Germany
Email: 
Karel Kunc
CNRS, University P. and M. Curie, Paris, France
Email: 
Steven Louie
University of California - Berkeley, USA
Email: 
Richard J. Needs
Cambridge University, Cambridge, UK
Email: 
Pablo Ordejon
ICMAB-CSIC, Barcelona, Spain
Email: 
Michele Parrinello
CSCS Manno, Zurich, Switzerland
Email: 
David Vanderbilt
Rutgers University, New Brunswick, USA
Email: 
2)Scientific content
History of the workshop
This Mini-Workshop will follow the series of Workshops started in Oxford (1983)
and Braunschweig (1984) and continued in Trieste with a two-years frequency
(1987, ... 2001, 2003). Non-systematical single events in the form of Mini-Workshops
have usually been held in the intermediate years (e.g. Miraflores de la Sierra
2000 and Tenerife 2002). The present Gif sur Yvette 2004 event should be viewed
more in the line of the Mini-Workshops series, both for the size and for its
single edition.
Following the tradition of the previous meetings, the workshop will be devoted to recent advances in computational computational condensed matter physics, based on realistic calculations of the electronic structure of polyatomic systems, a topic that is today of increasing interest in physics and chemistry.
As in previous events of this series, the workshop will consist of invited talks with ample space devoted to discussion. There will also be one poster session.
Motivation
We have chosen to select topics using the following criteria:
(i) Focus on areas where recent developments have shown new results;
(ii) Avoid subjects that have been extensively treated in the last workshops;
(iii) Interest and involve the french physics/chemistry community, and increase the link with the international experimental community e.g. of the forthcoming SOLEIL synchrotron;
(iv) Last but not least, point out technological and industrial applications of these methods.
We therefore propose the following 7 sessions:
Magnetism and Spin Dependent Properties.
Methods and applications, in view of the growing interest for spintronics applications.
Core Levels.
Inclusion of core electrons in general, and spectroscopies, like e.g. recent
ab initio methods to treat XANES/EXAFS.
Strongly Correlated Systems.
In particular, the advances in Dynamical Mean Field Theory and Many Body Perturbation
Theory, and the developping links between them.
Methods involving Multiple Time and Length Scales.
With an emphasis on divide and conquer approaches allowing to treat complex
systems.
Surfaces.
Focussing on technological applications like catalysis, for example of interest
for petrol companies.
Clusters and Nanostructures.
With a focus on the electronic, dielectric and transport properties but also
on growth, structural and mechanical properties. Nanotubes and systems of interest
for the design of novel devices.
Biological Systems.
Because of their fascinating variety and impact, and because of their possible
future applications like in phototechnology. Finally because of the increasing
methodological developments and applications of Density Functional Theory based
methods, used by physicists and chemists.
3)Preliminary list of invited speakers
Magnetism and Spin Dependent Properties.
- Hadi Akbarzadeh, Univ. Isfahan (Iran): Spin density waves in Cr0.
Core Levels.
- John Rehr, Washington (USA): Overview seminar.
- Delphine Cabaret, Univ. Paris 6 (France): Ab initio interpretation of XANES and EXAFS spectra.
Strongly Correlated Systems.
- Klaus Capelle, Sao Paulo (Brazil): Local Density Approximation for a Luttinger Liquid.
- Silke Biermann, Ecole Polytechnique (France): Recent developments in Dynamical Mean Field Theory.
Multiple Time and Length Scales Methods.
- David Chandler: University of California - Berkeley (USA): Bridging the time scale gap with transition path sampling.
- Jorge Kurchan, Paris (France): Topological methods for searching barriers and reaction paths.
- S.Goedecker, Basel University (Switzerland): Linear scaling relaxation of atomic positions.
Surfaces.
- Rodolfo Del Sole, Rome II (Italy): Overview seminar on surface reflectance and energy loss.
- Friedhelm Bechstedt, Jena (Germany): Surface optical properties.
- Herve Toulhoat, Institut francais du petrole (France): patent on a method to find better catalysts for hydrodesulfurization, on the basis of DFT results.
Clusters and Nanostructures.
- Xavier Blase, Lyon (France): clathrates.
Biological Systems.
- Michele Parrinello, Manno (Switzerland): Overview seminar.
- Miguel Marques, Berlin (Germany): Time Dependent Density Functional Theory for the green fluorescent protein.
4) We intend to invite on one side physicists representing
leading research groups in state of the art applications of density functional
theory and dynamical mean field theory, but also to give the opportunities to
emerging researchers
to present their work. The call for participation will be mainly directed to
scientists specialized in computational physics and quantum chemistry, but the
achievement of the objectives above described also requires to emphasize more
conceptual aspects of the theory.
We will strongly limit the number of speakers and of participants to less than 100, in order to ensure a maximum interaction between scientists belonging to different communities, intense participation after each talk, and a live-discussion environment extended to breaks and meals. Attendance of graduate students and postdocs will be strongly encouraged through the inclusion of short contributed talks and poster session with brief oral introductions. Furthermore, we will suggest to Ph.D. students who had presented an outstanding poster contribution to convert it into a short oral presentation.
5) Tutorial elements and attraction of new researches
We recognise the important training aspect of the workshop specially for newcomers to the field or experimentalists attending the workshop. Thus, three keynote scientists, (planned: Michele Parinello, John Rehr and Rodolfo Del Sole), will be invited to give a review seminar on the state of the art of DFT-based applications to biological systems, to core-level excitations and to surfaces. These review seminars have been planned not only for their tutorial impact, but also to stimulate the interest of researchers not familiarized with ab initio calculations.
Poster sessions, chaired by an invited speaker, include a short oral introduction. They are designed to emphasize the work of individual young researches and provide more time for discussions, thus giving them the opportunity to enrich their scientific contacts with recognized senior researchers.
6) Financial information
We estimate a conference cost of 37.000 euro. That includes all the expenses of invited speakers, bursaries for selected young scientists, additional costs like publicity, coffee breaks, or abstract books. The CNRS conference room "Salle de la Terrasse" in Gif sur Yvette will host the main conference and the poster session in a relaxed and friendly atmosphere.
All the funding from the ESF Psi-k Programme will be used to provide financial support for graduate students and postdocs and thus encourage their active participation. Only young European researches presenting a main author contribution will be eligible for this financial support. We hope to offer 14 bursaries of 500 euro (280 for living allowance plus 220 for travel expenses).
Therefore we apply for a total amount of 7000 euro.
7) The rest of the estimated cost is expected to be financed by the Centre National de la Recherche Scientifique and the Commissariat a l'Energie Atomique. We are exploring the possibility of further sponsoring from the Ecole Polytechnique, and from public and private companies. In this way we wish to avoid conference fees.
8) The workshop will be held at Gif sur Yvette, and the CNRS
conference room "Salle de la Terrasse" in Gif sur Yvette will host
both the main conference and the poster session in a relaxed atmosphere with
the surrounding park and castle; address: Salle de la Terrasse, avenue de la
Terrasse - 91198 Gif-sur-Yvette Cedex.
The dates of this three-day workshop are: 08 (Thursday) -- 10
(Saturday) January 2004.
9) The scientific organization of this event is made in close collaboration with the members of the scientific commitee, and peculiarly with the three american physicists. As usual for this event, the scientific commitee gave us the delegation to organize the 2004 mini-workshop as early as January 2002, and this planned-for-a-long-time delegation proved difficult to modify. For this reason there is no american scientist directly involved with the search for finantial support.
In order to increase the links with the USA, two invited speakers come from the United States, and we plan to maintain this number of US participants, even in case of cancellation by the above mentioned invited speakers.