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

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...