Molecular dynamic simulations of gases using a split-Hamiltonian method

DOI10.1016/S0168-9274(00)00060-XzbMath0989.76065OpenAlexW2101664623WikidataQ126321998 ScholiaQ126321998MaRDI QIDQ5939890

Benito M. Chen, Jeffrey H. Schenker

Publication date: 22 July 2002

Published in: Applied Numerical Mathematics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/s0168-9274(00)00060-x

zbMATH Keywords

molecular dynamics simulationsCO(2)H(2)Origid rotor motionsplit-Hamiltonian method

Mathematics Subject Classification ID

Particle methods and lattice-gas methods (76M28) Continuum models (systems of particles, etc.) arising in equilibrium statistical mechanics (82B21) Statistical mechanics of gases (82D05) Numerical methods for Hamiltonian systems including symplectic integrators (65P10) Dynamics of a rigid body and of multibody systems (70E99) Hamiltonian and Lagrangian mechanics (70H99)

Cites Work

• RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
• Symplectic numerical integrators in constrained Hamiltonian systems
• Momentum conserving symplectic integrators
• Explicit Lie-Poisson integration and the Euler equations
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