Regensburg 2019 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

MM: Fachverband Metall- und Materialphysik

MM 37: Topical session (Symposium MM): Big Data Analytics in Materials Science

MM 37.2: Vortrag

Donnerstag, 4. April 2019, 15:30–15:45, H43

Atomic cluster expansion for accurate and transferable interatomic potentials — •Ralf Drautz — ICAMS, Ruhr-Universität Bochum, Germany

The atomic cluster expansion provides a complete descriptor of the local atomic environment. The effort for evaluating the atomic cluster expansion scales linearly with the number of neighbors, irrespective of the order of the expansion. This makes the atomic cluster expansion an attractive basis for the development of accurate and transferable interatomic potentials.

I will discuss the application of the atomic cluster expansion to small Cu clusters and demonstrate smooth convergence to meV accuracy. I will further show how an interatomic potential that is transferable from free atoms to bulk may be obtained by combining the atomic cluster expansion with classical interatomic potentials.