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Matching boundary conditions for lattice dynamics
Author(s) -
Wang X.,
Tang S.
Publication year - 2012
Publication title -
international journal for numerical methods in engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.421
H-Index - 168
eISSN - 1097-0207
pISSN - 0029-5981
DOI - 10.1002/nme.4426
Subject(s) - boundary value problem , mathematics , mathematical analysis , spurious relationship , boundary (topology) , square lattice , lattice (music) , nonlinear system , periodic boundary conditions , physics , statistical physics , quantum mechanics , statistics , acoustics , ising model
SUMMARY We design a class of accurate and efficient absorbing boundary conditions for molecular dynamics simulations of crystalline solids. In one space dimension, the proposed matching boundary conditions take the form of a linear constraint of displacement and velocity at atoms near the boundary, where the coefficients are determined by matching the dispersion relation with a minimal number of atoms involved. Bearing the nice features of compactness, locality, and high efficiency, the matching boundary conditions are then extended to treat the out‐of‐plane wave problems in the square lattice. We construct multidirectional absorbing boundary conditions via operator multiplications. Reflection coefficient analysis and numerical studies verify their effectiveness for spurious reflection suppression in all directions. Compact and local in both space and time, they are directly applicable to nonlinear lattices and multiscale simulations. Copyright © 2012 John Wiley & Sons, Ltd.