Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

ADC‐connect (adcc) is a hybrid python/C++ module for performing excited state calculations
based on the algebraic‐diagrammatic construction scheme for the polarization propagator …

The development of high-brilliance third-and fourth-generation light sources such as
synchrotrons and X-ray free-electron lasers (XFELs), the emergence of laboratory-based X …

We present an accurate computational approach to calculate absolute K-edge core electron
excitation energies as measured by X-ray absorption spectroscopy. Our approach employs …

The performance of several standard and popular approaches for calculating X-ray
absorption spectra at the carbon, nitrogen, and oxygen K-edges of 40 primarily organic …

We report the development and benchmark of multireference algebraic diagrammatic
construction theory (MR-ADC) for the simulations of core-excited states and X-ray absorption …

The emergence of state-of-the-art X-ray light sources has paved the way for novel
spectroscopies that take advantage of their atomic specificity to shed light on fundamental …

We extend the multireference driven similarity renormalization (MR-DSRG) method to
compute core-excited states by combining it with a GASSCF treatment of orbital relaxation …

This work examines the accuracy and precision of x-ray absorption spectra computed with a
multireference approach that combines generalized active space (GAS) references with the …

For the calculation of core-excited states probed through X-ray absorption spectroscopy, the
core–valence separation (CVS) scheme has become a vital tool. This approach allows us to …