Anton Bochkarev

A. Bochkarev, Y. Lysogorskiy, M. Mrovec, M. Qamar, M. Rinaldi, R. Drautz

ICAMS, Ruhr university Bochum, Germany

Development of the Atomic cluster expansion: going global

Atomic cluster expansion was demonstrated to be an efficient approach for accurate parametrization of atomic energies as a function of local environment. However, the complete ACE basis is neither restricted to the local description nor to the scalar target properties. In addition, it allows for organic incorporation of other features, such as, for example, magnetic moments and atomic charges. Recent examples of developing the ACE framework will be shown."