Geometry Equilibration of Crystalline Defects in Quantum and Atomistic Descriptions
Provides a theoretical foundation for modeling defect equilibration in materials science, relevant for atomistic and quantum simulations.
Developed a rigorous framework for geometry equilibration of crystalline defects, establishing sharp far-field decay estimates for equilibrium configurations, extending prior work to infinite-range interactions including quantum chemistry potentials.
We develop a rigorous framework for modelling the geometry equilibration of crystalline defects. We formulate the equilibration of crystal defects as a variational problems on a discrete energy space and establish qualitatively sharp far-field decay estimates for the equilibrium configuration. This work extends Ehrlacher, Ortner, Shapeev (2016) by admitting infinite-range interaction which in particular includes some quantum chemistry based interatomic potentials.