Force-gradient nested multirate methods for Hamiltonian systems

DOI10.1016/J.CPC.2014.10.014MaRDI QIDQ337720zbMATH OpenOpenAlexFDO

Authors Dmitry Shcherbakov, Matthias Ehrhardt, Michael Günther, Michael Peardon

Publication date 10 November 2016

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1312.3113

zbMATH Keywords

operator splittingenergy conservationdecomposition methodsforce-gradientmultirate schemesnested algorithmsnumerical geometric integration

Mathematics Subject Classification ID

Qualitative investigation and simulation of ordinary differential equation models (34C60) Numerical integration (65D30) Numerical methods for Hamiltonian systems including symplectic integrators (65P10) Approximation methods and numerical treatment of dynamical systems (37M99)

Abstract: Force-gradient decomposition methods are used to improve the energy preservation of symplectic schemes applied to Hamiltonian systems. If the potential is composed of different parts with strongly varying dynamics, this multirate potential can be exploited by coupling force-gradient decomposition methods with splitting techniques for multi-time scale problems to further increase the accuracy of the scheme and reduce the computational costs. In this paper, we derive novel force-gradient nested methods and test them numerically. Such methods can be used to increase the acceptance rate for the molecular dynamics step of the Hybrid Monte Carlo algorithm (HMC) and hence improve its computational efficiency.

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Cites work

• scientific article; zbMATH DE number 1745051 (Why is no real title available?)
• Practical construction of modified Hamiltonians
• Symplectic analytically integrable decomposition algorithms: classification, derivation, and application to molecular dynamics, quantum and celestial mechanics simulations

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