Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules.
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 such as inelastic x-ray scattering and electron energy loss spectroscopy. We present results for benzene and CF(3)Cl and make a comparison with experimental results.
Department of Physics, University of Helsinki, P.O. Box 64, Helsinki FI-00014, Finland. arto.sakko@helsinki.fi
Arto
A
Sakko
Angel
A
Rubio
Mikko
M
Hakala
Keijo
K
Hämäläinen
D000465:Algorithms; D008956:Models, Chemical; D049329:Nanostructures / Q000032:analysis* / Q000737:chemistry; D011789:Quantum Theory; D053838:Scattering, Small Angle; D046590:Spectroscopy, Electron Energy-Loss; D013997:Time Factors; D014961:X-Ray Diffraction