原子团簇的标量、矢量和张量性质的展开，包括磁性和电荷转移
Atomic cluster expansion of scalar, vectorial and tensorial properties and including magnetism and charge transfer
摘要：
原子团簇展开（Drautz，Phys. Rev. B 99，014104（2019））以两种方式扩展，矢量和张量原子性质的建模以及除了原子位置之外还包括原子自由度。特别是，原子种类，磁矩和电荷的原子位置和原子团簇的扩展，其中包括在平等的基础上的不同的自由度。给出了力和力矩的有效计算表达式。与其他方法的关系进行了讨论。
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
