A gentle stochastic thermostat for molecular dynamics

DOI10.1007/s10955-009-9734-0zbMath1179.82065OpenAlexW2009808700MaRDI QIDQ2391046

Emad Noorizadeh, Florian Theil, Benedict J. Leimkuhler

Publication date: 24 July 2009

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

Full work available at URL: https://www.pure.ed.ac.uk/ws/files/9922089/A_gentle_stochastic_thermostat_for_molecular_dynamics.pdf

zbMATH Keywords

ergodicityautocorrelation functionNosé-Hoover thermostatmolecular dynamicshypoellipticitytemperature control

Mathematics Subject Classification ID

Brownian motion (60J65) Dynamic continuum models (systems of particles, etc.) in time-dependent statistical mechanics (82C21) Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31) Molecular physics (81V55) Statistical thermodynamics (82B30)

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Cites Work

• Markov chains and stochastic stability
• Constant pressure Langevin dynamics: theory and application
• Non-ergodicity of the Nosé-Hoover thermostatted harmonic oscillator
• On the rate of convergence of the Metropolis algorithm and Gibbs sampler by geometric bounds
• Exponential convergence of Langevin distributions and their discrete approximations
• Hypoelliptic estimates and spectral theory for Fokker-Planck operators and Witten Laplacians
• Thermostats for ``slow configurational modes
• Ergodicity of the 2D Navier-Stokes equations with degenerate stochastic forcing
• Ergodicity for SDEs and approximations: locally Lipschitz vector fields and degenerate noise.
• Stochastic variational integrators
• Quasi-symplectic methods for Langevin-type equations
• Proof of the Ergodic Theorem
• Minorization Conditions and Convergence Rates for Markov Chain Monte Carlo
• Molecular dynamics and the accuracy of numerically computed averages
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