A Projective Thermostatting Dynamics Technique
Copyright policy )A Projective Thermostatting Dynamics Technique
Summary: A dynamical framework is developed with several variations for modeling multiple timescale molecular dynamics at constant temperature. The described approach can be adapted to various applications, including mixtures of heavy and light particles and models with stiff potentials. Canonical sampling properties are proved under the ergodicity assumption. Implications for numerical method development are discussed, and the technique is validated in numerical experiments with model problems, including a simple model of a diatomic gas with anharmonic weak interaction.
Discretization methods and integrators (symplectic, variational, geometric, etc.) for dynamical systems, Hamilton's equations, constant temperature molecular dynamics, slow dynamics, symplectic integrator, Computational methods for problems pertaining to mechanics of particles and systems, Numerical methods for Hamiltonian systems including symplectic integrators, Nosé-Poincaré, Computational methods (statistical mechanics), multiple timescale simulation, nonequilibrium dynamics, time reversible, Statistical thermodynamics, adiabatic separation, Nosé-Hoover, Hamiltonian systems, canonical sampling, reversible averaging, thermostat
Discretization methods and integrators (symplectic, variational, geometric, etc.) for dynamical systems, Hamilton's equations, constant temperature molecular dynamics, slow dynamics, symplectic integrator, Computational methods for problems pertaining to mechanics of particles and systems, Numerical methods for Hamiltonian systems including symplectic integrators, Nosé-Poincaré, Computational methods (statistical mechanics), multiple timescale simulation, nonequilibrium dynamics, time reversible, Statistical thermodynamics, adiabatic separation, Nosé-Hoover, Hamiltonian systems, canonical sampling, reversible averaging, thermostat
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