Modeling of the spectroscopy of core electrons with density functional theory

The availability of X-ray light sources with increased resolution and intensity has provided a foundation for increasingly sophisticated experimental studies exploiting the spectroscopy core electrons to probe fundamental chemical, physical, biological processes. Quantum chemical calculations can play critical role in analysis these measurements. relatively low computational cost density functional theory (DFT) time-dependent (TDDFT) make them attractive choices simulating electrons. An overview current developments apply DFT TDDFT study key techniques photoelectron spectroscopy, absorption emission resonant inelastic scattering is presented. Insight into accuracy that be achieved, conjunction an examination limitations challenges modeling provided. This article categorized under: Electronic Structure Theory > Ab Initio Methods Theoretical Physical Chemistry Spectroscopy Density Functional