Slow dynamical modes from static averages

T Timothée Devergne (Atomistic Simulations) V Vladimir Kostic (Computational Statistics and Machine Learning) M Massimiliano Pontil (Computational Statistics and Machine Learning) M Michele Parrinello (Atomistic Simulations, Istituto Italiano di Tecnologia, Via Enrico Melen 83, 16142 Genoa, Italy)

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

Volume / Issue Vol. 162, Issue 12
Published March 28, 2025
ISSN 0021-9606
Publisher American Institute of Physics

Journal Info

The Journal of Chemical Physics

American Institute of Physics

ISSN: 0021-9606 Physical Sciences

Authors (4)

T

Timothée Devergne

Atomistic Simulations

V

Vladimir Kostic

Computational Statistics and Machine Learning

M

Massimiliano Pontil

Computational Statistics and Machine Learning

M

Michele Parrinello

Atomistic Simulations, Istituto Italiano di Tecnologia, Via Enrico Melen 83, 16142 Genoa, Italy