Quantification of sampling uncertainty for molecular dynamics simulation: time-dependent diffusion coefficient in simple fluids

DOI10.1016/J.JCP.2015.09.021MaRDI QIDQ2374837zbMATH OpenOpenAlexFDO

Authors Chang Ho Kim, Oleg V. Borodin, George Em Karniadakis

Publication date 5 December 2016

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

Full work available at URL https://doi.org/10.1016/j.jcp.2015.09.021

zbMATH Keywords

Gaussian process approximationmean-squared displacementself-diffusionstatistical erroruncertainty quantificationvelocity autocorrelation function

Mathematics Subject Classification ID

Numerical methods for inverse problems for initial value and initial-boundary value problems involving PDEs (65M32) Stochastic analysis applied to problems in fluid mechanics (76M35) Diffusion (76R50)

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Cites work

• Higher-order implicit strong numerical schemes for stochastic differential equations
• scientific article; zbMATH DE number 5345745 (Why is no real title available?)
• scientific article; zbMATH DE number 46777 (Why is no real title available?)
• scientific article; zbMATH DE number 3304505 (Why is no real title available?)
• On the relation between white shot noise, Gaussian white noise, and the dichotomic Markov process
• Stochastic methods. A handbook for the natural and social sciences
• Stochastic processes in physics and chemistry.
• The Art of Molecular Dynamics Simulation
• Time delay predictions in a modified gravity theory
• Transport Coefficients from Dissipation in a Canonical Ensemble

Cited in

(9)

• Determination of statistically reliable transport diffusivities from molecular dynamics simula\-tion
• Modeling uncertainties in molecular dynamics simulations using a stochastic reduced-order basis
• A Riemannian stochastic representation for quantifying model uncertainties in molecular dynamics simulations
• Application of the uniform source-and-sink scheme to molecular dynamics calculation of the self-diffusion coefficient of fluids
• Uncertainty quantification in rarefied dynamics of molecular gas: rate effect of thermal relaxation
• Bin size determination for the measurement of mean flow velocity in molecular dynamics simulations
• Some remarks on sampling methods in Molecular Dynamics
• Error analysis of the transport properties of metropolized schemes
• Stochastic symplectic reduced-order modeling for model-form uncertainty quantification in molecular dynamics simulations in various statistical ensembles

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