Advanced Langevin thermostats: Properties, extensions to rheology, and a lean momentum-conserving approach

Abstract

The Langevin equation accounts for unresolved bath degrees of freedom driving the system toward the bath temperature. Because of this, numerical solutions of the Langevin equation have a long history. Here, we recapitulate, combine, and extend existing Langevin equation based thermostats, scrutinize their properties, and demonstrate their superiority over global kinetic-energy controls. Our work includes compact, asymptotic-analysis based derivations of stochastic thermostats, including the highly accurate Grønbech–Jensen scheme. Proposed extensions include a precise, colored, and lean momentum-conserving thermostat.