519 citations · 3k across the 38 of their papers we have counts for
3 papers · 1 filter
Nonadiabatic forward flux sampling for excited-state rare events
Madlen Maria Reiner, Brigitta Bachmair, Maximilian Xaver Tiefenbacher +4
We present a rare event sampling scheme applicable to coupled electronic excited states. In particular, we extend the forward flux sampling (FFS) method for rare event sampling to…
Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields
Philipp Marquetand, Martin Richter, Jesús González-Vázquez +2
Nonadiabatic ab initio molecular dynamics (MD) including spin-orbit coupling (SOC) and laser fields is investigated as a general tool for studies of excited-state processes. Up to…
Gold-standard solutions to the Schrödinger equation using deep learning: How much physics do we need?
Leon Gerard, Michael Scherbela, Philipp Marquetand +1
Finding accurate solutions to the Schrödinger equation is the key unsolved challenge of computational chemistry. Given its importance for the development of new chemical compounds,…