NOBUGS 2004 Conference

New Opportunities for Better User Group Software

October, 18-20, 2004 at PSI, Switzerland

Abstract Submitted for NOBUGS2004

Materials modelling at large scale facilities

Mark Johnson, Ron Ghosh and Didier Richard, Computing for Science, ILL, Grenoble, France

Central facilities for neutron scattering and X-rays invest a great deal of money in the production of data. However the end value of this data is not assured, it depending critically on the data analysis and modelling tools available to users. For many of the complex systems studied today, a purely experimental approach, combined with rigorous data analysis, is not sufficient to give detailed physical insight into the behavior of a system. Readily available, modelling software and cheap, powerful computers offer the possibility of performing realistic simulations of samples. While simulations can be performed as part of the data treatment phase after an experiment, they could also be performed before an experiment and combined with an instrument simulation (see contribution of E. Farhi), the virtual experiment demonstrating the interest and feasability of the proposed measurement. In this context, the Computing for Science group at ILL has launched a 'Computation Lab' project to stimulate the use of simulations in the user community in combination with neutron scattering experiments. Examples of materials simulations will be shown from the following recent work; 1/ Structure determination from powder diffraction, including magnetic structures, 2/ Liquid and amorphous structures, 3/ Adsorption problems in porous media, 4/ Lattice dynamics and molecular vibrations.

Abstract File: abstract01004.txt


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