93 citations · 172 across the 9 of their papers we have counts for
3 papers · 1 filter
Non-Markovian Effects in Quantum Rate Calculations of Hydrogen Diffusion with Electronic Friction
George Trenins, Mariana Rossi
We address the challenge of incorporating non-Markovian electronic friction effects in quantum-mechanical approximations of dynamical observables. A generalized Langevin equation (…
Quantum rates in dissipative systems with spatially varying friction
Oliver Bridge, Paolo Lazzaroni, Rocco Martinazzo +3
We investigate whether making the friction spatially dependent on the reaction coordinate introduces quantum effects into the thermal reaction rates for dissipative reactions. Quan…
i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations
Yair Litman, Venkat Kapil, Yotam M. Y. Feldman +13
Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the…