Title: Proper Orthogonal Descriptors for Multi-element Chemical Systems Show Chinese title

Title: 多元素化学系统的本征正交描述符

Abstract: 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. Show Chinese abstract

Abstract: 我们引入了适当的正交描述符，以实现多元素化学系统的高效且精确的原子间势能。 多元素系统的势能面被表示为参数化势能的多体展开，这些势能是原子位置、原子类型和参数的函数。 采用适当正交分解来分解参数化势能{作为线性组合}的正交基函数。 正交基函数用于根据原子的元素构建适当正交描述符，从而得到多元素描述符。 我们组合多元素适当正交描述符以开发线性和二次原子间势能。 我们设计了一种算法，以高效计算由适当正交描述符构建的原子间势能的总能量和力。 这些势能在与光谱邻近分析势能（SNAP）和原子簇展开（ACE）势能比较的情况下，展示了对磷化铟和二氧化钛的应用。