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Quantum Chemical Calculations of X-ray Absorption and Emission Spectroscopy
  Molecular Physics seminar

Thursday 12 February 2015
from 15:15 to 16:00
at FB42
Speaker : Nicholas Besley (School of Chemistry, University of Nottingham, UK)
Abstract : This talk will give an overview of how time-dependent density functional theory (TDDFT) can provide an efficient approach to computing near-edge X-ray absorption fine structure spectra, focusing on the failure of standard exchange-correlation functionals and the development of new functionals that improve the calculated core-excitation energies to a level of accuracy that is comparable to excitations in the ultra-violet region. It will also be shown how these methods can be extended to the calculation of X-ray emission spectra.

AlbaNova  | Last modified 11 February 2015 14:21  |  HELP