Generating large starting configurations for molecular Reverse Monte Carlo modelling of an unique non-linear optical amorphous solid

Abstract

Abstract We report on the recent advances regarding the source code optimization of Reverse Monte Carlo modelling used in scattering data analysis of an amorphous molecular solid which has recently attracted attention as a new brilliant white light emitter if irradiated by a simple infrared laser diode. The algorithm used for generating random molecular starting configurations without overlapping molecules in a box with periodic boundary conditions has been accelerated by a factor of roughly 400 in a 54k atom case. The resulting bigger independent starting configurations are used to gain further insight into previously presented x-ray scattering data. New improved scattering data have been obtained, revealing new structural features in the lower Q range.