37 citations · 76 across the 9 of their papers we have counts for
3 papers · 1 filter
Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods
Michael ten Brink, Stefan Gräber, Miroslav Hopjan +4
We benchmark a set of quantum-chemistry methods, including multitrajectory Ehrenfest, fewest-switches surface-hopping, and multiconfigurational-Ehrenfest dynamics, against exact qu…
A criticial view on e occupancy as a descriptor for oxygen evolution catalytic activity in LiMnO nanoparticles
Florian Schönewald, Marco Eckhoff, Max Baumung +4
We investigate the effect of the surface electronic structure and composition of LiMnO nanoparticles on the electrocatalytic oxygen evolution reaction (OER). Scanning trans…
The Projector Augmented Wave Method: ab-initio molecular dynamics with full wave functions
Peter E. Blöchl, Clemens J. Först, Johannes Schimpl
A brief introduction to the projector augmented wave method is given and recent developments are reviewed. The projector augmented wave method is an all-electron method for efficie…