6533b838fe1ef96bd12a3b63
RESEARCH PRODUCT
Quantum mechanics-classical molecular dynamics approach to EXAFS
Robert A. EvarestovAlexei Kuzminsubject
Condensed Matter::Materials ScienceHistoryMolecular dynamicsExtended X-ray absorption fine structureChemistryQuantum mechanicsStatistical physicsForce field (chemistry)Spectral lineComputer Science ApplicationsEducationdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-11-01 | Journal of Physics: Conference Series |