Monitoring energy drift with shadow Hamiltonians

DOI10.1016/j.jcp.2004.12.009zbMath1070.65129OpenAlexW1995057550MaRDI QIDQ556289

Matthew Drees, Robert D. Engle, Robert D. Skeel

Publication date: 13 June 2005

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jcp.2004.12.009

zbMATH Keywords

Numerical experimentsHamiltonian systemroundoff errorBackward errorModified equationNumericalSymplectic integrator

Mathematics Subject Classification ID

Computational methods for problems pertaining to mechanics of particles and systems (70-08) Hamilton's equations (70H05) Numerical methods for Hamiltonian systems including symplectic integrators (65P10) Discretization methods and integrators (symplectic, variational, geometric, etc.) for dynamical systems (37M15)

Related Items

Time integrators based on approximate discontinuous Hamiltonians, On an asymptotic method for computing the modified energy for symplectic methods, Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats, Computing statistics for Hamiltonian systems: A case study, Energy drift in molecular dynamics simulations, Correcting mesh-based force calculations to conserve both energy and momentum in molecular dynamics simulations, A Conjecture about Molecular Dynamics, Multi-stage splitting integrators for sampling with modified Hamiltonian Monte Carlo methods

Uses Software

• NAMD

Cites Work

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• NAMD2: Greater scalability for parallel molecular dynamics
• Backward error analysis for multi-symplectic integration methods
• On the Hamiltonian interpolation of near-to-the-identity symplectic mappings with application to symplectic integration algorithms
• Emerging Tools for Experimental Mathematics
• Practical Construction of Modified Hamiltonians
• Stable and Random Motions in Dynamical Systems