Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules

Journal of Chemical Physics 133, 174111 (2010)

Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules

A. Sakko, A. Rubio , M. Hakala , K. Hämäläinen

We apply time-dependent density functional theory to study the valence electron excitations of molecules and generalize the typically used time-propagation scheme and Casida’s method to calculate the full wavevector dependent response function. This allows the computational study of dipole-forbidden valence electron transitions and the dispersion of spectral weight as a function of the wavevector. The method provides a novel analysis tool for spectroscopic methods like inelastic x-ray scattering and electron energy loss spectroscopy. We present results for benzene and CF3Cl and make a comparison with experimental results.

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