Conical intersections allow electronically excited molecules to return to their electronic
ground state. Here, we observe the fastest electronic relaxation dynamics measured to date …

We present the use of the recently developed square gradient minimization (SGM) algorithm
for excited-state orbital optimization to obtain spin-pure restricted open-shell Kohn–Sham …

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 lack of particle–hole attraction and orbital relaxation within time-dependent density
functional theory (TDDFT) lead to extreme errors in the prediction of K-edge X-ray …

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 …

A new combined density functional theory and multi-reference configuration interaction
(DFT/MRCI) Hamiltonian parameterized solely using the benchmark ab initio vertical …

We report an implementation of the core–valence separation approach to the four-
component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles …

A two-component contour deformation (CD) based GW method that employs frequency
sampling to drastically reduce the computational effort when assessing quasiparticle states …

Transient absorption UV pump X-ray probe spectroscopy has been established as a
versatile technique for the exploration of ultrafast photoinduced dynamics in valence-excited …

We present a new theoretical approach for the simulations of X-ray photoelectron spectra of
strongly correlated molecular systems that combines multireference algebraic diagrammatic …