多元素化学系统的本征正交描述符
Proper Orthogonal Descriptors for Multi-element Chemical Systems
AI总结：
本文提出用于多元素化学系统的本征正交描述符，通过正交基函数分解构建多元素势，开发线性和二次原子间势并设计高效计算算法，在磷化铟和二氧化钛上验证其优于SNAP和ACE。
摘要：
我们引入了本征正交描述符，用于多元素化学系统的高效且精确的原子间势。多元素系统的势能面被表示为参数化势的多体展开，这些势是原子位置、原子类型和参数的函数。采用本征正交分解将参数化势分解为正交基函数的线性组合。利用正交基函数基于原子所属元素构建本征正交描述符，从而得到多元素描述符。我们组合多元素本征正交描述符，开发了线性和二次原子间势。我们设计了一种算法，以高效计算由本征正交描述符构建的原子间势的总能量和力。这些势在磷化铟和二氧化钛上进行了演示，并与谱邻居分析势（SNAP）和原子簇展开ACE势进行了比较。
英文摘要：
We introduce the proper orthogonal descriptors for efficient and accurate interatomic potentials of multi-element chemical systems. The potential energy surface of a multi-element system is represented as a many-body expansion of parametrized potentials which are functions of atom positions, atom types, and parameters. The proper orthogonal decomposition is employed to decompose the parametrized potentials {as a linear combination} of orthogonal basis functions. The orthogonal basis functions are used to construct proper orthogonal descriptors based on the elements of atoms, thus leading to multi-element descriptors. We compose the multi-element proper orthogonal descriptors to develop linear and quadratic interatomic potentials. We devise an algorithm to efficiently compute the total energy and forces of the interatomic potentials constructed from the proper orthogonal descriptors. The potentials are demonstrated for indium phosphide and titanium dioxide in comparison with the spectral neighbor analysis potential (SNAP) and atomic cluster expansion (ACE) potentials.
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