27 citations · 52 across the 10 of their papers we have counts for
4 papers · 1 filter
Thermodynamic Limit of the Transition Rate of a Crystalline Defect
Julian Braun, Manh Hong Duong, Christoph Ortner
We consider an isolated point defect embedded in a homogeneous crystalline solid. We show that, in the harmonic approximation, a periodic supercell approximation of the formation f…
Analysis of an atomistic model for anti-plane fracture
Maciej Buze, Thomas Hudson, Christoph Ortner
We develop a model for an anti-plane crack defect posed on a square lattice under an interatomic pair-potential with nearest-neighbour interactions. In particular, we establish exi…
A preconditioning scheme for Minimum Energy Path finding methods
Stela Makri, Christoph Ortner, James R. Kermode
Popular methods for identifying transition paths between energy minima, such as the nudged elastic band and string methods, typically do not incorporate potential energy curvature…
Preconditioners for the geometry optimisation and saddle point search of molecular systems
Letif Mones, Gabor Csanyi, Christoph Ortner
A class of preconditioners is introduced to enhance geometry optimisation and transition state search of molecular systems. We start from the Hessian of molecular mechanical terms,…