论文标题
标量，矢量和张力特性的原子簇扩展，包括磁性和电荷转移
Atomic cluster expansion of scalar, vectorial and tensorial properties and including magnetism and charge transfer
论文作者
论文摘要
原子聚类的扩展（Drautz，Phys。B99，014104（2019））以两种方式扩展，即矢量和张力原子特性的建模以及除原子位置外，还包括原子自由度。特别是，原子质，磁矩和电荷连接到原子位置和原子簇膨胀，其中包括在相等基础上的不同自由度。给出了有效评估力和扭矩的表达式。讨论与其他方法的关系。
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.
