NAOct 14, 2018
Geometry Equilibration of Crystalline Defects in Quantum and Atomistic DescriptionsHuajie Chen, Faizan Q. Nazar, Christoph Ortner
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.