138 citations · 213 across the 8 of their papers we have counts for
5 papers · 1 filter
Correlation-Free Transition Path Sampling through Shooting Point Generation Guided by Committor Learning
Maximilian Negedly, Sebastian Falkner, Alessandro Coretti +1
Studying the dynamical behavior of a system often depends on characterizing how it transitions between long-lived states. Because such transitions are rare, observing them usually…
Generative Nested Sampling of Atomistic Thermodynamic Landscapes
Alessandro Coretti, Nico Unglert, Sebastian Falkner +2
Nested sampling (NS) resolves the thermodynamics of an atomistic system from a single simulation, but its practical reach is limited by the Markov-chain updates needed to decorrela…
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…
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…
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…