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Quantum mechanics-classical molecular dynamics approach to EXAFS

Alexei Kuzmin et al 2009 J. Phys.: Conf. Ser. 190 012024 (6pp)   doi: 10.1088/1742-6596/190/1/012024  Help

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Alexei Kuzmin1 and Robert A Evarestov2
1 Institute of Solid State Physics, University of Latvia, Kengaraga street 8, Riga LV-1063, Latvia
2 Department of Quantum Chemistry, St Petersburg State University, 26 Universitetskiy Prospekt, Stary Peterhof 198504, Russian Federation
E-mail: a.kuzmin@cfi.lu.lv

Abstract. Recently 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.

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