Spectral accuracy in fast Ewald-based methods for particle simulations

DOI10.1016/j.jcp.2011.08.022zbMath1241.78008OpenAlexW2019602084MaRDI QIDQ422503

Dag Lindbo, Anna-Karin Tornberg

Publication date: 18 May 2012

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

Full work available at URL: https://doi.org/10.1016/j.jcp.2011.08.022

zbMATH Keywords

FFTmolecular dynamicsEwald summationspectral accuracyparticle mesh Ewald method (PME)smooth particle mesh Ewald method (SPME)

Mathematics Subject Classification ID

Probabilistic methods, particle methods, etc. for boundary value problems involving PDEs (65N75) Numerical methods for discrete and fast Fourier transforms (65T50) Electro- and magnetostatics (78A30)

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Uses Software

• Matlab
• AMBER
• NAMD
• FFTW
• Gromacs
• MDSimAid

Cites Work

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• Efficiency of linked cell algorithms
• Spectrally accurate fast summation for periodic Stokes potentials
• A geometric nonuniform fast Fourier transform
• Fast potential theory. II: Layer potentials and discrete sums
• On the Lambert \(w\) function
• A smooth particle-mesh Ewald algorithm for Stokes suspension simulations: The sedimentation of fibers
• Fast Fourier Transforms for Nonequispaced Data
• Direct Sum of Coulomb Potential without Ambiguities of Conditionally Convergent Series
• Spectral Methods in MATLAB
• Accelerating the Nonuniform Fast Fourier Transform