Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics
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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.
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Cites work
- scientific article; zbMATH DE number 46777 (Why is no real title available?)
- A gentle stochastic thermostat for molecular dynamics
- A new method to impose no-slip boundary conditions in dissipative particle dynamics
- A stochastic Trotter integration scheme for dissipative particle dynamics
- A thermostat for molecular dynamics of complex fluids
- Adaptive thermostats for noisy gradient systems
- Expansion of the global error for numerical schemes solving stochastic differential equations
- Extracting macroscopic dynamics: model problems and algorithms
- GEOMETRIC ERGODICITY FOR DISSIPATIVE PARTICLE DYNAMICS
- High order numerical approximation of the invariant measure of ergodic SDEs
- Higher-order implicit strong numerical schemes for stochastic differential equations
- Long time accuracy of Lie-Trotter splitting methods for Langevin dynamics
- Long-run accuracy of variational integrators in the stochastic context
- Molecular dynamics. With deterministic and stochastic numerical methods
- Nonequilibrium shear viscosity computations with Langevin dynamics
- On the numerical treatment of dissipative particle dynamics and related systems
- Parallel implementation of isothermal and isoenergetic dissipative particle dynamics using Shardlow-like splitting algorithms
- Rational construction of stochastic numerical methods for molecular sampling
- Splitting for Dissipative Particle Dynamics
- Statistical Mechanics of Nonequilibrium Liquids
- The computation of averages from equilibrium and nonequilibrium Langevin molecular dynamics
- Weak backward error analysis for SDEs
Cited in
(8)- Can such Long Time Steps Really be used in Dissipative Particle Dynamics Simulations?
- Dissipative particle dynamics: foundation, evolution, implementation, and applications
- Structure-preserving integrators for dissipative systems based on reversible-irreversible splitting
- A thermostat for molecular dynamics of complex fluids
- Time correlation functions of equilibrium and nonequilibrium Langevin dynamics: derivations and numerics using random numbers
- Accurate and robust splitting methods for the generalized Langevin equation with a positive prony series memory kernel
- On the numerical treatment of dissipative particle dynamics and related systems
- Accurate and efficient splitting methods for dissipative particle dynamics
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