Energy transfer is ubiquitous during molecular collisions and reactions at gas–surface
interfaces. Of particular importance is vibrational energy transfer because of its relevance to …

The accurate modeling of dissociative chemisorption of molecules on metal surfaces
presents an exciting scientific challenge to theorists, and is practically relevant to modeling …

Mixed quantum-classical (MQC) methods for simulating the dynamics of molecules at metal
surfaces have the potential to accurately and efficiently provide mechanistic insight into …

The reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and
hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies …

Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-
dimensional and dissipative systems are crucial for the prediction of chemical dynamics in …

In the dynamics of atoms and molecules at metal surfaces, electron–hole pair excitations
can play a crucial role. In the case of hyperthermal hydrogen atom scattering, they lead to …

Dynamics of coarse-grained particle systems derived via the Mori-Zwanzig projection
formalism commonly take the form of a (generalized) Langevin equation with configuration …

Atomic-scale simulations have progressed tremendously over the past decade, largely due
to the availability of interatomic potentials based on machine-learning algorithms. These …

We address the challenge of incorporating non-Markovian electronic friction effects in
quantum-mechanical approximations of dynamical observables. A generalized Langevin …

This paper represents one contribution to a larger Roadmap article reviewing the current
status of the FHI-aims code. In this contribution, the implementation of density-functional …