A Multiscale Factorization Method for Simulating Mesoscopic Systems with Atomic Precision

TL;DR

This paper introduces a multiscale factorization method that efficiently simulates mesoscopic atomic systems across multiple scales, capturing their structural and dynamical properties with atomic precision.

Contribution

It presents a novel multiscale analysis approach combining Trotter factorization and a stationary momentum hypothesis for mesoscopic system simulation.

Findings

Accurately simulates Lactoferrin, Virus, and Plant Virus systems

Demonstrates scalability with system size

Validates the method's effectiveness in the friction dominated regime

Abstract

Mesoscopic $N-$atom systems derive their structural and dynamical properties from processes coupled across multiple scales in space and time. An efficient method for understanding these systems in the friction dominated regime from the underlying N-atom formulation is presented. The method integrates notions of multiscale analysis, Trotter factorization, and a hypothesis that the momenta conjugate to coarse-grained variables can be treated as a stationary random process. The method is demonstrated for Lactoferrin, Nudaurelia Capensis Omega Virus, and Cowpea Chlorotic Mottle Virus to assess its accuracy and scaling with system size.