The Relation between Approximation in Distribution and Shadowing in Molecular Dynamics

TL;DR

This paper establishes the equivalence between distribution approximation and shadowing properties in molecular dynamics, providing a theoretical foundation for understanding long-term simulation reliability.

Contribution

It proves that distributional approximation and shadowing are equivalent concepts when suitably modified, supported by a new theorem embedding close random elements in the same probability space.

Findings

Distributional approximation implies shadowing under modified conditions.

A new theorem allows embedding close random elements in the same probability space.

Results apply broadly to dynamical systems with probabilistic initial conditions.

Abstract

Molecular dynamics refers to the computer simulation of a material at the atomic level. An open problem in numerical analysis is to explain the apparent reliability of molecular dynamics simulations. The difficulty is that individual trajectories computed in molecular dynamics are accurate for only short time intervals, whereas apparently reliable information can be extracted from very long-time simulations. It has been conjectured that long molecular dynamics trajectories have low-dimensional statistical features that accurately approximate those of the original system. Another conjecture is that numerical trajectories satisfy the shadowing property: that they are close over long time intervals to exact trajectories but with different initial conditions. We prove that these two views are actually equivalent to each other, after we suitably modify the concept of shadowing. A key ingredient of our result is a general theorem that allows us to take random elements of a metric space that are close in distribution and embed them in the same probability space so that they are close in a strong sense. This result is similar to the Strassen-Dudley Theorem except that a mapping is provided between the two random elements. Our results on shadowing are motivated by molecular dynamics but apply to the approximation of any dynamical system when initial conditions are selected according to a probability measure.