Comparing the efficiencies of stochastic isothermal molecular dynamics methods

DOI10.1007/s10955-011-0210-2zbMath1222.82063OpenAlexW2099512278MaRDI QIDQ634158

Oliver Penrose, Emad Noorizadeh, Benedict J. Leimkuhler

Publication date: 2 August 2011

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

Full work available at URL: https://www.pure.ed.ac.uk/ws/files/9925648/Comparing_the_effciencies_of_stochastic_isothermal_Molecular_Dynamics_Methods.pdf

zbMATH Keywords

autocorrelation functionmolecular dynamicsLangevin dynamicsdiffusion constantNosé-Hooverstochastic thermostatsstochastic velocity rescalingthermodynamic averages

Mathematics Subject Classification ID

Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31) Molecular physics (81V55)

Related Items (3)

Heterogeneous multiscale method for high energy-density matter: connecting kinetic theory and molecular dynamics ⋮ Observation-based correction of dynamical models using thermostats ⋮ The Langevin limit of the Nosé-Hoover-Langevin thermostat

Cites Work

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• Ergodicity for SDEs and approximations: locally Lipschitz vector fields and degenerate noise.
• Non-ergodicity of Nosé–Hoover dynamics
• Theoretical and numerical comparison of some sampling methods for molecular dynamics

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