When molecules are coupled to an optical cavity, new light–matter hybrid states, so-called
polaritons, are formed due to quantum light–matter interactions. With the experimental …

This Perspective describes current computational efforts in the field of simulating
photodynamics of transition metal complexes. We present the typical workflows and feature …

The field of nonadiabatic dynamics has matured over the last decade with a range of
algorithms and electronic structure methods available at the moment. While the community …

Light-induced chemical processes are ubiquitous in nature and have widespread
technological applications. For example, photoisomerization can allow a drug with a photo …

We introduce an interface between PySpawn, a simulation package to run ab initio multiple
spawning (AIMS) nonadiabatic dynamics, and OpenMolcas, a software package to perform …

We present a detailed study of the decoherence correction to surface hopping that was
recently derived from the exact factorization approach. Ab initio multiple spawning …

A methodology to locally characterize conical intersections (CIs) between two adiabatic
electronic states for which no nonadiabatic coupling (NAC) vectors are available is …

In this paper, we discuss coupled-trajectory schemes for molecular-dynamics simulations of
excited-state processes. New coupled-trajectory strategies to capture decoherence effects …

Research that explores the chemistry of Earth's atmosphere is central to the current
understanding of global challenges such as climate change, stratospheric ozone depletion …

Ab initio multiple-spawning (AIMS) describes the nonadiabatic dynamics of molecules by
expanding nuclear wave functions in a basis of traveling multidimensional Gaussians called …