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Explicit Multielement Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems.
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-05-20 , DOI: 10.1021/acs.jpca.0c02450 M A Cusentino 1 , M A Wood 1 , A P Thompson 1
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-05-20 , DOI: 10.1021/acs.jpca.0c02450 M A Cusentino 1 , M A Wood 1 , A P Thompson 1
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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 multielement descriptors. For Nelem chemical elements, the number of descriptors increases as 
, while the computational cost of the force calculation as implemented in LAMMPS is limited to 
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 multielement 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.
中文翻译：
化学复杂系统的光谱邻居分析潜力的显式多元素扩展。
派生了在光谱邻域分析势（SNAP）方法中使用的描述符的自然扩展，以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扩展获得的。相反，此新公式将每个化学元素的邻域密度划分为部分密度，从而导致显式的多元素描述符。对于Ñ ELEM化学元素，描述符的数量增加为，而在LAMMPS实现的力的计算的计算成本被限制为并且保留了原子数目的有利线性比例。我们通过产生能够捕获由辐射损伤级联导致的高能缺陷的磷化铟的原子间电势来证明这些化学上有意识的描述符。这种新的显式多元素SNAP方法比加权密度SNAP精确得多地再现了松弛的缺陷形成能量，同时保留了磷化铟本体性能的准确表示。
更新日期：2020-07-02
, while the computational cost of the force calculation as implemented in LAMMPS is limited to 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 multielement 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.
中文翻译：
化学复杂系统的光谱邻居分析潜力的显式多元素扩展。
派生了在光谱邻域分析势（SNAP）方法中使用的描述符的自然扩展，以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扩展获得的。相反，此新公式将每个化学元素的邻域密度划分为部分密度，从而导致显式的多元素描述符。对于Ñ ELEM化学元素，描述符的数量增加为
，而在LAMMPS实现的力的计算的计算成本被限制为并且保留了原子数目的有利线性比例。我们通过产生能够捕获由辐射损伤级联导致的高能缺陷的磷化铟的原子间电势来证明这些化学上有意识的描述符。这种新的显式多元素SNAP方法比加权密度SNAP精确得多地再现了松弛的缺陷形成能量，同时保留了磷化铟本体性能的准确表示。
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