During the past decade, the research field of computational X-ray spectroscopy has
witnessed an advancement triggered by the development of advanced synchrotron light …

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 …

Real‐time time‐dependent electronic structure theory is one of the most promising methods
for investigating time‐dependent molecular responses and electronic dynamics. Since its …

Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic
effects. We combine advances in orbital-optimized density functional theory (OO-DFT) with …

Electronic excitations can be efficiently analyzed in terms of the underlying Kohn–Sham (KS)
electron–hole transitions. While such a decomposition is readily available in the linear …

Time-dependent density functional theory (TD-DFT) is the most widely-used electronic
structure method for excited states, due to a favorable combination of low cost and semi …

With the increasing interest in compounds containing heavier elements, the experimental
and theoretical community requires computationally efficient approaches capable of …

Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two
simple yet computationally efficient and numerically accurate matrix-algebraic approaches …

We present novel developments for the highly efficient evaluation of complex linear
response functions of a multiconfigurational self-consistent field (MCSCF) wave function as …

We present a method for accelerating the computation of UV–visible and X-ray absorption
spectra in large molecular systems using real-time time-dependent density functional theory …