化学复杂系统谱邻分析势的多元显式推广
Explicit Multi-element Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems
摘要：
本文将光谱近邻分析势（SNAP）方法中的描述子自然地推广到处理化学复杂系统中的原子相互作用。SNAP中的原子环境描述符是从相邻原子的加权密度的基函数展开获得的。这种新的配方，而不是分区的邻居密度为每个化学元素的部分密度，从而导致明确的多元素描述符。对于$N_{elem}$化学元素，描述符的数量随着$\mathcal{O}(N_{elem}^3)$而增加，而在LAMMPS中实现的力计算的计算成本限于$\mathcal{O}(N_{elem}^2)$，并且保留了原子数量的有利线性缩放。我们证明了这些化学意识的描述符，通过产生一个原子间的潜力磷化铟能够捕获高能量的缺陷，导致辐射损伤级联。这种新的显式多元素SNAP方法再现松弛的缺陷形成能量，具有比加权密度SNAP更大的准确性，同时保持准确的表示散装磷化铟的性能。
英文摘要：
A natural extension of the descriptors used in the Spectral Neighbor Analysis Potential (SNAP) method is derived to treat atomic interactions in chemically complex systems. Atomic environment descriptors within SNAP are obtained from a basis function expansion of the weighted density of neighboring atoms. This new formulation instead partitions the neighbor density into partial densities for each chemical element, thus leading to explicit multi-element descriptors. For $N_{elem}$ chemical elements, the number of descriptors increases as $\mathcal{O}(N_{elem}^3)$, while the computational cost of the force calculation as implemented in LAMMPS is limited to $\mathcal{O}(N_{elem}^2)$ and the favorable linear scaling in the number of atoms is retained. We demonstrate these chemically aware descriptors by producing an interatomic potential for indium phosphide capable of capturing high-energy defects that result from radiation damage cascades. This new explicit multi-element SNAP method reproduces the relaxed defect formation energies with substantially greater accuracy than weighted-density SNAP, while retaining accurate representation of the bulk indium phosphide properties.
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