Hlavní řešitel: RNDr. Ondřej Šipr, CSc.
Název: Výpočetní platforma pro nanomateriály na bázi mnohonásobného rozptylu
Financování: MC-IRSES - International research staff exchange scheme (IRSES)
Projekt RCN: 104471
Projekt ID: 317554
Období: 1. 9. 2012 - 31. 8. 2016
Celkové náklady: 269 200 EUR
Příspěvek EU pro FZÚ: 8 400 EUR
Koordinováno ve: Francii
Our society relies more and more on the finding of new materials for the advancement of technology. Prior to being used for applications and in order to be tailored to specific properties, materials have to be carefully characterized and the connection between their properties and underlying electronic, magnetic and crystallographic structure must be clearly understood. This is where electron and photon spectroscopies come into play. Thanks to their unique specificities and the use of synchrotron radiation, they have the capability to access all the requested information at the nanoscopic and the atomic levels with enhanced accuracy. However, this accuracy can only be achieved by comparison to a calculation based on a suitable theoretical model, as no reliable inversion of the experimental data can directly achieve such a necessary accuracy. Moreover, recent breakthroughs in their theoretical modelling make us hopeful that in the coming years calculations of the experimental signal will reach a predictive level, thereby offering the possibility to by-pass some expensive experiments. Multiple scattering is a major issue in the devising of an accurate and flexible framework that can deal in the same way with periodic and non-periodic materials, with nanostructures and over a very wide range of energies. The purpose of the present project is to offer the scientific community a unique computing platform able to deal with the characterization of all sorts of materials using various spectroscopies. To this purpose, we will gather the expertise of nine participants, all specialized in the multiple scattering description of spectroscopies. The sharing of complementary expertise will allow us to propose to the user (experimentalists and theoreticians) a coherent set of computer programs that will have the generality and the multi-technique capability lacking in the actual individual codes.
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