Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials
Density-functional theory calculations augmented with a continuum description of the electrochemical environment are implemented to simulated X-ray absorption spectra as a function of the applied potential.
Si K-edge X-ray absorption spectra (XAS) have been measured experimentally and calculated using time-dependent density functional theory (TDDFT) to investigate electronic structure in aryl silanes, PhnSiH4−n (n = 0–4).
Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory