Atomic cluster expansion of scalar, vectorial and tensorial properties and including magnetism and charge transfer

Abstract: The atomic cluster expansion (Drautz, Phys. Rev. B 99, 014104 (2019)) is extended in two ways, the modelling 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. Relations to other methods are discussed.