Lattice Green function for extended defect calculations : Computation and error estimation with long-range forces

@inproceedings{Trinkle2008LatticeGF,
title={Lattice Green function for extended defect calculations : Computation and error estimation with long-range forces},
author={Dallas R. Trinkle},
year={2008}
}

Computing the atomic geometry of lattice defects—e.g., point defects, dislocations, crack tips, surfaces, or boundaries—requires an accurate coupling of the local deformations to the long-range elastic field. Periodic or fixed boundary conditions used by classical potentials or density-functional theory may not accurately reproduce the correct bulk response to an isolated defect; this is especially true for dislocations. Flexible boundary conditions have been developed to produce the correct… CONTINUE READING