Multiple-time-stepping generalized hybrid Monte Carlo methods

DOI10.1016/j.jcp.2014.08.052zbMath1349.82077OpenAlexW2088811455MaRDI QIDQ349691

Bruno Escribano, Sebastian Reich, Jon M. Azpiroz, Elena Akhmatskaya

Publication date: 5 December 2016

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

Full work available at URL: http://hdl.handle.net/20.500.11824/166

zbMATH Keywords

molecular dynamicsmollificationforce splittinggeneralized hybrid Monte Carlomodified Hamiltonians

Mathematics Subject Classification ID

Related Items (3)

Adaptive multi-stage integrators for optimal energy conservation in molecular simulations ⋮ Thread-Parallel Anisotropic Mesh Adaptation ⋮ Multi-stage splitting integrators for sampling with modified Hamiltonian Monte Carlo methods

Uses Software

• GSHMC
• ProtoMol

Cites Work

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• Molecular modeling and simulation. An interdisciplinary guide
• Error and timing analysis of multiple time-step integration methods for molecular dynamics
• GSHMC: An efficient method for molecular simulation
• A comparison of generalized hybrid Monte Carlo methods with and without momentum flip
• Shadow hybrid Monte Carlo: an efficient propagator in phase space of macromolecules
• Combining stochastic and deterministic approaches within high efficiency molecular simulations
• Optimal tuning of the hybrid Monte Carlo algorithm
• Practical Construction of Modified Hamiltonians
• Long-Time-Step Methods for Oscillatory Differential Equations
• Molecular dynamics and the accuracy of numerically computed averages
• ProtoMol, an object-oriented framework for prototyping novel algorithms for molecular dynamics
• The Targeted Shadowing Hybrid Monte Carlo (TSHMC) Method
• Cost of the generalised hybrid Monte Carlo algorithm for free field theory
• Monte Carlo strategies in scientific computing

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