title: Quantum mechanics-molecular dynamics approach to the interpretation of x-ray absorption spectra.
abstract: The quantum mechanics-molecular dynamics approach to the simulation of configuration-averaged EXAFS spectra is proposed, and its application is discussed for the example of the Ti K-edge EXAFS spectrum in cubic perovskite SrTiO(3). Proper use of ab initio quantum mechanics allows a number of empirical parameters, used in the molecular dynamics simulation, to be reduced, whereas the molecular dynamics allows us to account for temperature effects. All together, the approach provides a way of accounting for static and dynamic disorder in EXAFS signals from the coordination shells above the first one, where many-atom (multiple-scattering) effects are often important.
authors.affiliation: Institute of Solid State Physics, University of Latvia, Kengaraga Street 8, LV-1063 Riga, Latvia.
authors.forename: A
authors.initials: A
authors.lastname: Kuzmin
authors.forename: R A
authors.initials: RA
authors.lastname: Evarestov