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

S Agarwal and SV Sukhomlinov and M Honecker and MH Müser, JOURNAL OF CHEMICAL PHYSICS, 163, 124110 (2025).

DOI: 10.1063/5.0286750

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 Gr & oslash;nbech-Jensen scheme. Proposed extensions include a precise, colored, and lean momentum-conserving thermostat.

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