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Comparing a calculation to an experimental curve is one of the key issues when modelling a spectroscopy - Didier Sébilleau

Institut de Physique de Rennes

LPS – amphi Moyen

In photoemission and related spectroscopies, R-factors are generally used to this purpose. However, it was realized some time ago that in the course of a structure optimization process, two different R-factors could lead to two different final structures. In order to overcome this problem, we propose here a approach combining methods originating from various areas of science and the possibility to pre-process the data. The resulting approach has been implemented into a computer code which will be presented.


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