Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 10: Computational Materials Modelling - Accelerated Approaches

MM 10.1: Vortrag

Montag, 20. März 2017, 11:45–12:00, IFW B

An on-the-fly parameterized redundant internal coordinate preconditioner for quasi-Newton geometry optimization in atomistic calculations — •Christoph Freysoldt and Jörg Neugebauer — Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany

We propose a variant of quasi-Newton geometry optimization for atomistic calculations, using an approximate Hessian in terms of internal coordinates (bond lengthes, bond angles) as a preconditioner for a BFGS-type cartesian-coordinate quasi-Newton scheme. The key idea is to parameterize the Hessian on the fly. By automatically classifying all interatomic bonds according to bond length and elements involved, and treating all similar bonds equal, we arrive at a very small number of parameters that can be determined from few displacements, often only one. The superior performance for supercell calculations compared to a standard cartesian-coordinate optimizer is demonstrated.