Rapid Equilibration by algorithmic quenching the ringing mode in molecular dynamics

TL;DR

The paper introduces a simple deterministic algorithmic quenching method that rapidly equilibrates long wavelength acoustic phonons in molecular dynamics simulations, significantly reducing equilibration time.

Contribution

It presents a novel, straightforward algorithmic approach to quickly equilibrate long wavelength phonons, improving efficiency in molecular dynamics calculations.

Findings

Reduces equilibration time for long wavelength phonons

Effective in crystalline systems with weak mode coupling

Simplifies the process without stochastic methods

Abstract

Long wavelength acoustic phonons are normally weakly coupled to other vibrational modes in a crystalline system. This is particularly problematic in molecular dynamics calculations where vibrations at the system size scale are typically excited at initiation. The equilibration time for these vibrations depends on the strength of coupling to other modes, so is typically very long. A very simple deterministic method which avoids the use of is presented which removes this problem.