论文标题
化学复杂系统的光谱邻居分析潜力的显式多元素扩展
Explicit Multi-element Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems
论文作者
论文摘要
在光谱邻居分析电位（SNAP）方法中使用的描述符的自然扩展被得出以治疗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加权密度的基础函数扩展中获得的。相反，这种新的公式将邻居密度分为每个化学元件的部分密度，从而导致明确的多元素描述符。 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.我们通过产生能够捕获辐射损伤级联反应的高能缺陷的磷化磷化磷化物的磷化磷化磷脂的磷化物中的潜在来证明这些化学意识的描述符。这种新的显式多元素快照方法以比加权密度快照更高的精度再现了宽松的缺陷形成能，同时保留了块状磷化物浓度的精确表示。
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.
