Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics

DOI10.1016/J.JCP.2016.07.034zbMATH Open1360.82089arXiv1607.08510OpenAlexW2481959213MaRDI QIDQ525935FDOQ525935

Xiaocheng Shang, Benedict Leimkuhler

Publication date: 8 May 2017

Published in: Journal of Computational Physics (Search for Journal in Brave)

Abstract: We examine the formulation and numerical treatment of dissipative particle dynamics (DPD) and momentum-conserving molecular dynamics. We show that it is possible to improve both the accuracy and the stability of DPD by employing a pairwise adaptive Langevin thermostat that precisely matches the dynamical characteristics of DPD simulations (e.g., autocorrelation functions) while automatically correcting thermodynamic averages using a negative feedback loop. In the low friction regime, it is possible to replace DPD by a simpler momentum-conserving variant of the Nos'{e}--Hoover--Langevin method based on thermostatting only pairwise interactions; we show that this method has an extra order of accuracy for an important class of observables (a superconvergence result), while also allowing larger timesteps than alternatives. All the methods mentioned in the article are easily implemented. Numerical experiments are performed in both equilibrium and nonequilibrium settings; using Lees--Edwards boundary conditions to induce shear flow.

Full work available at URL: https://arxiv.org/abs/1607.08510

zbMATH Keywords

stochastic differential equationsorder of convergencemolecular dynamicsmomentum conservationdissipative particle dynamicsconfigurational temperaturepairwise adaptive Langevin thermostat[https://portal.mardi4nfdi.de/w/index.php?title=+Special%3ASearch&search=pairwise+nos%EF%BF%BD%EF%BF%BD-Hoover-Langevin+thermostat&go=Go pairwise nos��-Hoover-Langevin thermostat]

Mathematics Subject Classification ID

Interacting particle systems in time-dependent statistical mechanics (82C22)

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Cited In (5)

• Time Correlation Functions of Equilibrium and Nonequilibrium Langevin Dynamics: Derivations and Numerics Using Random Numbers
• Accurate and Efficient Splitting Methods for Dissipative Particle Dynamics
• Accurate and robust splitting methods for the generalized Langevin equation with a positive prony series memory kernel
• Dissipative Particle Dynamics: Foundation, Evolution, Implementation, and Applications
• Structure-preserving integrators for dissipative systems based on reversible– irreversible splitting

Uses Software

• CP2K

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