Energy drift in molecular dynamics simulations

DOI10.1007/s10543-007-0134-zzbMath1130.82004OpenAlexW2056736630MaRDI QIDQ2458226

D. Cottrell, Paul F. Tupper

Publication date: 31 October 2007

Published in: BIT (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10543-007-0134-z

zbMATH Keywords

Hamiltonian systemsmolecular dynamicsgeometric Brownian motionbackward error analysisshadow Hamiltoniansymplectic numerical methods

Mathematics Subject Classification ID

Brownian motion (60J65) Hamilton's equations (70H05) Stability and convergence of numerical methods for initial value and initial-boundary value problems involving PDEs (65M12) Roundoff error (65G50) Approximate trajectories (pseudotrajectories, shadowing, etc.) in smooth dynamics (37C50) Molecular, statistical, and kinetic theories in solid mechanics (74A25)

Related Items (3)

Comparing the efficiencies of stochastic isothermal molecular dynamics methods ⋮ On energy conservation of the simplified Takahashi-Imada method ⋮ Stochastic theory of the classical molecular dynamics method

Cites Work

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• Monitoring energy drift with shadow Hamiltonians
• On the Hamiltonian interpolation of near-to-the-identity symplectic mappings with application to symplectic integration algorithms
• Energy conservation with non-symplectic methods: examples and counter-examples
• Practical Construction of Modified Hamiltonians
• Backward Error Analysis for Numerical Integrators
• Geometric numerical integration illustrated by the Störmer–Verlet method
• Energy drift in reversible time integration

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