@article{TEXTUAL,
      recid = {13511},
      author = {Roux, Benoît},
      title = {String Method with Swarms-of-Trajectories, Mean Drifts,  Lag Time, and Committor},
      journal = {The Journal of Physical Chemistry A},
      address = {2021-08-18},
      number = {TEXTUAL},
      abstract = {The kinetics of a dynamical system comprising two  metastable states is formulated in terms of a finite-time  propagator in phase space (position and velocity) adapted  to the underdamped Langevin equation. Dimensionality  reduction to a subspace of collective variables yields  familiar expressions for the propagator, committor, and  steady-state flux. A quadratic expression for the  steady-state flux between the two metastable states can  serve as a robust variational principle to determine an  optimal approximate committor expressed in terms of a set  of collective variables. The theoretical formulation is  exploited to clarify the foundation of the string method  with swarms-of-trajectories, which relies on the mean drift  of short trajectories to determine the optimal transition  pathway. It is argued that the conditions for Markovity  within a subspace of collective variables may not be  satisfied with an arbitrary short time-step and that proper  kinetic behaviors appear only when considering the  effective propagator for longer lag times. The effective  propagator with finite lag time is amenable to an  eigenvalue-eigenvector spectral analysis, as elaborated  previously in the context of position-based Markov models.  The time-correlation functions calculated by  swarms-of-trajectories along the string pathway constitutes  a natural extension of these developments. The present  formulation provides a powerful theoretical framework to  characterize the optimal pathway between two metastable  states of a system.},
      url = {http://knowledge.uchicago.edu/record/13511},
}