A space-time multilevel method for molecular dynamics simulations

DOI10.1016/J.CMA.2006.02.006MaRDI QIDQ2382840zbMATH OpenOpenAlexFDO

Authors H. Waisman, Jacob Fish

Publication date 4 October 2007

Published in Computer Methods in Applied Mechanics and Engineering (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cma.2006.02.006

zbMATH Keywords

molecular dynamics integrationpredictor-corrector methodspace-time multilevelvariational principlewaveform relaxation

Mathematics Subject Classification ID

Review text

The presented method is a multiscale approach based on the space-time variational multilevel principle for molecular systems characterized by diverse spatial and temporal scales and is intended to accelerate time integration of MD equations. The method is implicit in space and time and is reported to use 10--50 times larger time steps than usually explicit methods do and to provide improved stability. The waveform relaxation scheme is used, the formulation of the coarse grained model is based on the variational principle and the time integration is performed using the Newmark predictor-corrector method. Numerical examples are shown.

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Cited in

(19)

• Eigendeformation-based reduced order homogenization for failure analysis of heterogeneous materials
• Multiple molecular dynamics time-scales in Hybrid Monte Carlo fermion simulations
• Large-scale simulation of graphene and structural superlubricity with improved smoothed molecular dynamics method
• Study of acoustic wave propagation in micro- and nanochannels
• A waveform relaxation Newmark method for structural dynamics problems
• A multiscale molecular dynamics method for isothermal dynamic problems using the seamless heterogeneous multiscale method
• A quantitative study on the approximation error and speed-up of the multi-scale MCMC (Monte Carlo Markov chain) method for molecular dynamics
• scientific article; zbMATH DE number 1595177 (Why is no real title available?)
• Multiscale methods in time and space
• A multiscale component mode synthesis approach for dynamic analysis of nanostructures
• Enriched space-time finite element method: a new paradigm for multiscaling from elastodynamics to molecular dynamics
• A fast weakly intrusive multiscale method in explicit dynamics
• Multiscale modeling and simulation of composite materials and structures
• Analysis of transition state theory rates upon spatial coarse-graining
• Time asynchronous relative dimension in space method for multi-scale problems in fluid dynamics
• A heterogeneous space–time full approximation storage multilevel method for molecular dynamics simulations
• A multilevel-skin neighbor list algorithm for molecular dynamics simulation
• Error and timing analysis of multiple time-step integration methods for molecular dynamics
• Computational aspects of dispersive computational continua for elastic heterogeneous media

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