Dimer Metadynamics

TL;DR

This paper introduces a novel replica exchange method enhanced with Metadynamics to improve sampling of complex potential energies, inspired by quantum effects and path integrals, and demonstrates its effectiveness on challenging problems.

Contribution

The paper presents a new replica exchange approach that incorporates inelastic springs and Metadynamics to better sample complex energy landscapes, bridging the gap between different potential strengths.

Findings

Effective sampling of complex potentials demonstrated

Method successfully applied to challenging problems

Enhanced spring length fluctuations improve sampling efficiency

Abstract

Sampling complex potential energies is one of the most pressing challenges of contemporary computational science. Inspired by recent efforts that use quantum effects and discretized Feynman's path integrals to overcome large barriers we propose a replica exchange method. In each replica two copies of the same system with halved potential strengths interact via inelastic springs. The strength of the spring is varied in the different replicas so as to bridge the gap between the infinitely strong spring, that corresponds to the Boltzmann replica and the less tight ones. We enhance the spring length fluctuations using Metadynamics. We test the method on simple yet challenging problems.