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 …

Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …

We present the new quantum chemistry program Serenity. It implements a wide variety of
functionalities with a focus on subsystem methodology. The modular code structure in …

We simulate X-ray absorption spectra at elemental K-edges using time-dependent density
functional theory (TDDFT) in both its conventional linear-response implementation and its …

This chapter provides a basic introduction to excited-state extensions of density functional
theory (DFT), including time-dependent (TD-) DFT in both its linear-response and its …

We describe a number of recently developed techniques for improving the performance of
large-scale nuclear configuration interaction calculations on high performance parallel …

We present the open-source VOTCA-XTP software for the calculation of the excited-state
electronic structure of molecules using many-body Green's function theory in the GW …

The time-dependent Hartree–Fock (TDHF) and time-dependent density functional theory
(TDDFT) equations allow one to probe electronic resonances of a system quickly and …

We present a new structure preserving Lanczos algorithm for approximating the optical
absorption spectrum in the context of solving the full Bethe--Salpeter equation without Tamm …

The discretized Bethe–Salpeter eigenvalue (BSE) problem arises in many-body physics and
quantum chemistry. Discretization leads to an algebraic eigenvalue problem involving a …