Force-gradient nested multirate methods for Hamiltonian systems

DOI10.1016/J.CPC.2014.10.014zbMATH Open1348.65177arXiv1312.3113OpenAlexW2122199138MaRDI QIDQ337720FDOQ337720

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

Publication date: 10 November 2016

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

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.

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

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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)

Cites Work

• Title not available (Why is that?)
• Symplectic analytically integrable decomposition algorithms: classification, derivation, and application to molecular dynamics, quantum and celestial mechanics simulations
• Practical construction of modified Hamiltonians

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