论文标题
多元素化学系统的适当正交描述符
Proper Orthogonal Descriptors for Multi-element Chemical Systems
论文作者
论文摘要
我们介绍了适当的正交描述符，以提供多元素化学系统的有效，准确的原子间电位。多元素系统的势能表面表示为具有原子位置，原子类型和参数的函数的参数化电位的多体扩展。使用正交分解来分解正交基函数的参数化电位{作为线性组合}。正交基函数用于基于原子元素构建正交描述符，从而导致多元素描述符。我们构成了多元素适当的正交描述符，以发展线性和二次原子势。我们设计了一种算法来有效计算由适当的正交描述符构建的原子间电位的总能量和力。与光谱邻居分析电位（SNAP）和原子簇膨胀（ACE）电位相比，证明了磷化磷化物和二氧化钛的电势。
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.
