Slow dynamical modes from static averages
Abstract
In recent times, efforts have been made to describe the evolution of a complex system not through long trajectories but via the study of probability distribution evolution. This more collective approach can be made practical using the transfer operator formalism and its associated dynamics generator. Here, we reformulate in a more transparent way the result of Devergne et al. [Adv. Neural Inform. Process. Syst. 37, 75495–75521 (2024)] and show that the lowest eigenfunctions and eigenvalues of the dynamics generator can be efficiently computed using data easily obtainable from biased simulations. We also show explicitly that the long time dynamics can be reconstructed by using the spectral decomposition of the dynamics operator.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (4)
Timothée Devergne
Atomistic Simulations
Vladimir Kostic
Computational Statistics and Machine Learning
Massimiliano Pontil
Computational Statistics and Machine Learning
Michele Parrinello
Atomistic Simulations, Istituto Italiano di Tecnologia, Via Enrico Melen 83, 16142 Genoa, Italy