Ontology highlight
ABSTRACT:
SUBMITTER: Reiner MM
PROVIDER: S-EPMC10061683 | biostudies-literature | 2023 Mar
REPOSITORIES: biostudies-literature
Reiner Madlen Maria MM Bachmair Brigitta B Tiefenbacher Maximilian Xaver MX Mai Sebastian S González Leticia L Marquetand Philipp P Dellago Christoph C
Journal of chemical theory and computation 20230301 6
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 a nonadiabatic version (NAFFS) that uses the trajectory surface hopping (TSH) method for nonadiabatic dynamics. NAFFS is applied to two dynamically relevant excited-state models that feature an avoided crossing and a conical intersection with tunable parameters. We investigate how nonadiabatic couplings, temperature, a ...[more]