71 citations · 135 across the 4 of their papers we have counts for
4 papers
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Non-Adiabatic Vibrational Damping of Molecular Adsorbates: Insights into Electronic Friction and the Role of Electronic Coherence
Simon P. Rittmeyer, Jörg Meyer, Karsten Reuter
We present a perturbation approach rooted in time-dependent density-functional theory to calculate electron hole (eh)-pair excitation spectra during the non-adiabatic vibrational d…
Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons vs. Electron-Hole Pairs
Simon P. Rittmeyer, David J. Ward, Patrick Gütlein +3
Helium spin echo experiments combined with ab initio-based Langevin molecular dynamics simulations are used to quantify the adsorbate-substrate coupling during the thermal diffusio…
Electronic friction-based vibrational lifetimes of molecular adsorbates: Beyond the independent atom approximation
Simon P. Rittmeyer, Jörg Meyer, J. Iñaki Juaristi +1
We assess the accuracy of vibrational damping rates of diatomic adsorbates on metal surfaces as calculated within the local-density friction approximation (LDFA). An atoms-in-molec…