Molecular Simulation in the Canonical Ensemble and Beyond

DOI10.1051/M2AN:2007019zbMath1138.82007OpenAlexW2101097205MaRDI QIDQ5447906

Zhidong Jia, Benedict J. Leimkuhler

Publication date: 20 March 2008

Published in: ESAIM: Mathematical Modelling and Numerical Analysis (Search for Journal in Brave)

Full work available at URL: http://www.numdam.org/item?id=M2AN_2007__41_2_333_0

Mathematics Subject Classification ID

Dynamic continuum models (systems of particles, etc.) in time-dependent statistical mechanics (82C21) Continuum models (systems of particles, etc.) arising in equilibrium statistical mechanics (82B21) Molecular, statistical, and kinetic theories in solid mechanics (74A25)

Cites Work

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• Time-reversible deterministic thermostats
• An introduction to computational nanomechanics and materials
• Non-ergodicity of the Nosé-Hoover thermostatted harmonic oscillator
• The Nosé-Poincaré method for constant temperature molecular dynamics
• A Hamiltonian Formulation for Recursive Multiple Thermostats in a Common Timescale
• Theoretical and numerical comparison of some sampling methods for molecular dynamics
• Free Energy Calculations in Biological Systems. How Useful Are They in Practice?
• A Projective Thermostatting Dynamics Technique

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