Rapid Equilibration by algorithmic quenching the ringing mode in molecular dynamics

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.

MRS Conference Procedings Phoenix 2016