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 …

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 …

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 …

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

Nonadiabatic dynamics methods are an essential tool for investigating photochemical
processes. In the context of employing first-principles electronic structure techniques, such …

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

Nonadiabatic molecular dynamics plays an essential role in exploring the time evolution of
molecular systems. Various methods have been developed for this study, with varying …

Nonadiabatic molecular dynamics offers a powerful tool for studying the photochemistry of
molecular systems. Key to any nonadiabatic molecular dynamics simulation is the definition …

This Perspective offers an overview of the applications of the exact factorization of the
electronnuclear wavefunction to the domain of theoretical photochemistry, where the aim is …

In this paper, we present a variational treatment of the linear dependence for a non-
orthogonal time-dependent basis set in solving the Schrödinger equation. The method is …