4 papers
Nonadiabatic Forward-Flux Sampling of Rare Molecular Gas-Phase Ammonia Photodissociation
Madlen Maria Reiner, Johannes C. B. Dietschreit, Leticia González +1
Simulating rare events in photochemistry by brute-force surface hopping is computationally prohibitive: most propagated trajectories either remain nonreactive or follow dominant re…
NATPS: Nonadiabatic Transition Path Sampling Using Time-Reversible MASH Dynamics
Xiran Yang, Madlen Maria Reiner, Brigitta Bachmair +3
Rare nonadiabatic events play a central role in photochemistry but remain difficult to simulate because excited-state dynamics is computationally demanding and often stochastic. He…
An Always-Accepting Algorithm for Transition Path Sampling
Magdalena Häupl, Sebastian Falkner, Peter G. Bolhuis +2
We present a one-way shooting algorithm for transition path sampling that accepts every proposed trajectory, yet samples the correct transition path ensemble for systems with overd…
Revisiting Shooting Point Monte Carlo Methods for Transition Path Sampling
Sebastian Falkner, Alessandro Coretti, Baron Peters +2
Rare event sampling algorithms are essential for understanding processes that occur infrequently on the molecular scale, yet they are important for the long-time dynamics of comple…