A Hamiltonian Formulation for Recursive Multiple Thermostats in a Common Timescale

DOI10.1137/040606090zbMath1075.92057OpenAlexW2080104778MaRDI QIDQ4653144

Christopher R. Sweet, Benedict J. Leimkuhler

Publication date: 28 February 2005

Published in: SIAM Journal on Applied Dynamical Systems (Search for Journal in Brave)

Full work available at URL: https://semanticscholar.org/paper/14fb3429c8fb172dbafada7e6c89a302fae6daf7

zbMATH Keywords

symplectic integratorconstant temperature molecular dynamicsNosé-Poincaré chainsthermostatting

Mathematics Subject Classification ID

Chemistry (92E99) Molecular physics (81V55) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Discretization methods and integrators (symplectic, variational, geometric, etc.) for dynamical systems (37M15)

Related Items (7)

Non-ergodicity of the Nosé-Hoover thermostatted harmonic oscillator ⋮ Nonautonomous Hamiltonian quantum systems, operator equations, and representations of the Bender-Dunne Weyl-ordered basis under time-dependent canonical transformations ⋮ On the rate of convergence to equilibrium of the Andersen thermostat in molecular dynamics ⋮ A Metropolis adjusted Nosé-Hoover thermostat ⋮ Molecular Simulation in the Canonical Ensemble and Beyond ⋮ Theoretical and numerical comparison of some sampling methods for molecular dynamics ⋮ Horseshoes for Singly Thermostated Hamiltonians

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