71 citations · 135 across the 4 of their papers we have counts for
3 papers · 1 filter
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…
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…