Daniel Schärf

Curvature-assisted minima hopping on Lennard–Jones energy landscapes: reusing quasi-Newton information for escape directions

This work benchmarks a curvature-assisted variant in which inverse-Hessian information accumulated by Broyden–Fletcher–Goldfarb–Shanno (BFGS) and limited-memory BFGS (L-BFGS) relaxation is recycled as an escape model, which requires no explicit second derivatives and no additional force evaluations before proposing low...