Abstract
The atomic cluster expansion [R. Drautz, Phys. Rev. B 99, 014104 (2019)] is extended in two ways, the modeling of vectorial and tensorial atomic properties and the inclusion of atomic degrees of freedom in addition to the positions of the atoms. In particular, atomic species, magnetic moments, and charges are attached to the atomic positions, and an atomic cluster expansion that includes the different degrees of freedom on equal footing is derived. Expressions for the efficient evaluation of forces and torques are given.
- Received 29 February 2020
- Revised 22 May 2020
- Accepted 23 June 2020
DOI:https://doi.org/10.1103/PhysRevB.102.024104
©2020 American Physical Society
Physics Subject Headings (PhySH)
Condensed Matter, Materials & Applied Physics