Practical construction of modified Hamiltonians

DOI10.1137/S106482750138318XMaRDI QIDQ2780573zbMATH OpenFDO

Authors Robert D. Skeel, David Hardy

Publication date 15 April 2002

Published in SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1137/S106482750138318X

zbMATH Keywords

backward errorsHamiltonian systemsmodified equationsnumerical experimentsnumerical integratorsplitting methodssymplectic integrators

Mathematics Subject Classification ID

Discretization methods and integrators (symplectic, variational, geometric, etc.) for dynamical systems (37M15) Numerical methods for Hamiltonian systems including symplectic integrators (65P10)

Review text

The authors consider a quite simple procedure to construct modified Hamiltonians, which is nearly independent of the internal structure of the integrator. At the same time, the method provides accurate estimates for modified Hamiltonians and when the Hamiltonian is quadratic the corresponding modified Hamiltonian is exactly conserved by a numerical solution.

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Cited in

(16)

• On the estimation and correction of discretization error in molecular dynamics averages
• Shadow hybrid Monte Carlo: an efficient propagator in phase space of macromolecules
• Combining stochastic and deterministic approaches within high efficiency molecular simulations
• Multi-stage splitting integrators for sampling with modified Hamiltonian Monte Carlo methods
• Energy drift in molecular dynamics simulations
• Time integrators based on approximate discontinuous Hamiltonians
• Force-gradient nested multirate methods for Hamiltonian systems
• Symplectic Time-Stepping for Particle Methods
• Multiple-time-stepping generalized hybrid Monte Carlo methods
• On an asymptotic method for computing the modified energy for symplectic methods
• Closed-form modified Hamiltonians for integrable numerical integration schemes
• Geometric integrators and the Hamiltonian Monte Carlo method
• Monitoring energy drift with shadow Hamiltonians
• The flow method for the Baker-Campbell-Hausdorff formula: exact results
• Perturbation-theory informed integrators for cosmological simulations
• GSHMC: An efficient method for molecular simulation

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