X-Ray Spectroscopy by DFT

XAS and VtC-XES level scheme

DFT calculation of X-ray absorption and emission spectroscopy (XAS and XES)

  • High-lying core-level states can be reached by using reduced excitation space (core-valence separation) in TDDFT

  • Core-valence transitions can be determined either by ROKS or TDDFT

  • Good balance between computational accuracy and cost

  • Can be applied to large systems

  • Special-purpose short-range corrected exchange-correlation functionals can deliver accurate TDDFT results

  • Even higher accuracy is possible using standard functionals and ROKS

butadiene C1s XAS
XAS for butadiene
acetone O1s VtC-XES
VtC-XES for acetone