Organisers

• Alberto Garcia (Institute of Materials Science, Barcelona, Spain)
• Phil Couch (CCLRC-Daresbury Laboratory, United Kingdom)
• Thomas Schulthess (CSCS, Lugano, Switzerland)

Description

The computational approach to the study of matter has been hugely successful, but this success has brought some practical problems. On the one hand, the inmense amounts of data generated need to be analyzed and/or archived and catalogued for later retrieval or distribution. On the other, it is sometimes desirable to study the same system with various codes which implement different features or levels of approximation (e.g. a tight-binding calculation followed by an ab-initio one). Currently, the input/output formats of the vast majority of codes are completely different, even if they refer to magnitudes (i.e., atomic coordinates, charge densities) which are perfectly well characterized from the physical point of view.

This workshop will be devoted to the use of data representation tools (basically XML and related technologies) in atomistic simulations, with an emphasis on the needs of the electronic structure community in regard to interoperability of codes and ease of post-processing of results.


This event is made possible thanks to partial support from:

* CECAM
* The Psik network
* The European Science Foundation (ESF) under the EUROCORES Programme EuroMinScI, through contract No. ERAS-CT-2003-980409 of the European Commission, DG Research, FP6.