Alexei Kuzmin and Robert A Evarestov 2009 J. Phys.: Conf. Ser. 190 012024 doi:10.1088/1742-6596/190/1/012024
Alexei Kuzmin1 and Robert A Evarestov2
Show affiliationsRecently developed approach to the simulation of configuration-averaged EXAFS spectra using the combination of quantum mechanics and classical Molecular Dynamics (MD) methods is presented on the example of the Ti K-edge in SrTiO3 at T = 300 K. The method allows one to significantly reduce the number of fitting parameters required in the EXAFS signal calculation and to account entirely for disorder contributions. We show also that the sensitivity of configuration-averaged EXAFS spectra to the force field model employed in the MD simulations allows one to use them as additional information for the force field parameters fitting.
Issue 1 (2009)
Alexei Kuzmin and Robert A Evarestov 2009 J. Phys.: Conf. Ser. 190 012024
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