Ewald summation techniques in perspective: A survey

DOI10.1016/0010-4655(96)00016-1MaRDI QIDQ1282934zbMATH OpenOpenAlexFDO

Authors Abdulnour Y. Toukmaji, John A. jun. Board

Publication date 3 August 1999

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

Full work available at URL https://doi.org/10.1016/0010-4655(96)00016-1

zbMATH Keywords

algorithmsbiological systemscomputational efficiencyDNA strandsenzymesEwald summationfast multipole algorithmlarge macromolecular systemsmembranesmolecular dynamicsparticle-mesh algorithmsperiodic boundary conditionsproteins

Mathematics Subject Classification ID

PDEs in connection with quantum mechanics (35Q40) Monte Carlo methods (65C05) Complexity and performance of numerical algorithms (65Y20) Applications to the sciences (65Z05) Molecular physics (81V55) Protein sequences, DNA sequences (92D20)

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Cites work

• A fast algorithm for particle simulations
• A Method for Obtaining Electronic Eigenfunctions and Eigenvalues in Solids with An Application to Sodium
• A renormalization method for the evaluation of lattice sums
• A rigorous comparison of the Ewald method and the fast multipole method in two dimensions
• An Implementation of the Fast Multipole Method without Multipoles
• An optimized Ewald method for long-ranged potentials
• scientific article; zbMATH DE number 4080996 (Why is no real title available?)
• scientific article; zbMATH DE number 41859 (Why is no real title available?)
• scientific article; zbMATH DE number 46777 (Why is no real title available?)
• scientific article; zbMATH DE number 3273551 (Why is no real title available?)
• scientific article; zbMATH DE number 3186688 (Why is no real title available?)
• On the calculation of lattice sums
• Spline approximation of ``effective potentials under periodic boundary conditions
• Taming the Ewald sum in the computer simulation of charged systems

Cited in

(44)

• Multipole Ewald sums for the fast multipole method
• Algorithmic challenges in computational molecular biophysics
• A fast adaptive multipole algorithm for calculating screened Coulomb (Yukawa) interactions
• An optimized Ewald method for long-ranged potentials
• A rigorous comparison of the Ewald method and the fast multipole method in two dimensions
• Efficient methods for handling long-range forces in particle-particle simulations
• Comments on ``Ewald summation technique for one-dimensional charge distributions
• The uniform electron gas at warm dense matter conditions
• Taming the Ewald sum in the computer simulation of charged systems
• A comparison of Ewald summation techniques for planar surfaces
• ATLAS: a real-space finite-difference implementation of orbital-free density functional theory
• NFFT based Ewald summation for electrostatic systems with charges and dipoles
• A regularization method for the numerical solution of periodic Stokes flow
• On first-order corrections to the LSW theory. I: Infinite systems
• On first-order corrections to the LSW theory. II: Finite systems
• The Robin Hood method -- a novel numerical method for electrostatic problems based on a non-local charge transfer
• Molecular simulations of electroosmotic flows in rough nanochannels
• Ewald sum for hydrodynamic interactions with periodicity in two dimensions
• Comparison of the Ewald and Wolf methods for modeling electrostatic interactions in nanowires
• Fast multipole methods for particle dynamics
• Ewald summation of electrostatic interactions of systems with finite extent in two of three dimensions
• Boundary homogenization and capture time distributions of semipermeable membranes with periodic patterns of reactive sites
• Application of the nonuniform fast Fourier transform to the direct numerical simulation of two-way coupled particle laden flows
• Grid-based lattice summation of electrostatic potentials by assembled rank-structured tensor approximation
• Efficient parallel implementation of Ewald summation in molecular dynamics simulations on multi-core platforms
• Effective computer simulation of strongly coupled Coulomb fluids
• Modified Wolf electrostatic summation: Incorporating an empirical charge overlap
• Fast tensor method for summation of long-range potentials on 3D lattices with defects.
• Ewald summation technique for one-dimensional charge distributions
• The Ewald sums for singly, doubly and triply periodic electrostatic systems
• CONUNDrum: a program for orbital-free density functional theory calculations
• Molecular statics simulations of ferroelectric barium titanate in the rhombohedral phase
• Comparison of the Helmholtz, Gibbs, and collective-modes methods to obtain nonaffine elastic constants
• A method of calculating bandstructure in real-space with application to all-electron and full potential
• Suppressed density of states in self-generated Coulomb glasses
• An M-theory dS maximum from Casimir energies on Riemann-flat manifolds
• On the computation of lattice sums without translational invariance
• curvedSpaceSim: a framework for simulating particles interacting along geodesics
• A dual-space multilevel kernel-splitting framework for discrete and continuous convolution
• Complex band structure for subwavelength evanescent waves
• A simplified fast multipole method based on strong recursive skeletonization
• Error and timing analysis of multiple time-step integration methods for molecular dynamics
• Complex scaling for the Helmholtz equation with Dirichlet boundary conditions in a perturbed half-space
• Fast convolution solver based on far-field smooth approximation

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