Taming the Ewald sum in the computer simulation of charged systems

DOI10.1016/0021-9991(87)90076-3zbMath0616.65007OpenAlexW1988519401MaRDI QIDQ1821484

G. S. Dubey, D. J. Adams

Publication date: 1987

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

Full work available at URL: https://doi.org/10.1016/0021-9991(87)90076-3

zbMATH Keywords

computer simulationmolecular dynamicspotential energyEwald summationcubic harmonicsLadd's summationsystem of charges with periodic boundary conditions

Mathematics Subject Classification ID

Probabilistic models, generic numerical methods in probability and statistics (65C20) Monte Carlo methods (65C05) Molecular physics (81V55) Motion of charged particles (78A35)

Related Items (5)

Molecular dynamics extensions of Monte Carlo simulation in semiconductor device modeling ⋮ Locally-corrected spectral methods and overdetermined elliptic systems ⋮ Locally corrected semi-Lagrangian methods for Stokes flow with moving elastic interfaces ⋮ Fast potential theory. II: Layer potentials and discrete sums ⋮ Ewald summation techniques in perspective: A survey

Cites Work

• Parallel Computers 2
• A Method for Obtaining Electronic Eigenfunctions and Eigenvalues in Solids with An Application to Sodium
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