Polarization propagator for x-ray spectra.
A polarization propagator for x-ray spectra is outlined and implemented in density functional theory. It rests on a formulation of a resonant-convergent first-order polarization propagator approach which makes it possible to directly calculate the x-ray absorption cross section at a particular frequency without explicitly addressing the excited states. The quality of the predicted x-ray spectrum relates only to the type of density functional applied without any separate treatment of dynamical relaxation effects.
Ekström
Ulf
U
Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping, Sweden.
Norman
Patrick
P
Carravetta
Vincenzo
V
Agren
Hans
H
D000042:Absorption; D020029:Base Pairing; D003596:Cytosine / Q000737:chemistry*; D006147:Guanine / Q000737:chemistry*; D013052:Spectrometry, X-Ray Emission / Q000379:methods*
D006147:Guanine; D003596:Cytosine