超越Born-Mayer：从头算力场中短程排斥的改进模型
Beyond Born-Mayer: Improved models for short-range repulsion in ab initio force fields
摘要：
分子间力场中的短程排斥通常用Lennard-Jones（${A}/{r^{12}}$）或Born-Mayer（$A\exp(-Br)$）形式描述。尽管它们被广泛使用，但这些简单的功能形式通常无法在广泛的分子间距离范围内准确描述相互作用能，从而在从头算力场的开发中产生挑战，并可能导致准确性和可转移性降低。在这里，我们推导出一种新的短程功能形式的基础上一个简单的斯莱特样模型的重叠原子密度和迭代股东原子（ISA）的分子电子密度分区。我们证明，这种Slater ISA方法产生一个更准确的，可转移的，和强大的描述的短程相互作用在最小的额外计算成本相比，标准的Lennard-Jones或Born-Mayer方法。最后，我们展示了如何适应这种方法，以产生标准的Born-Mayer函数形式，同时仍然保留了Slater ISA方法的许多优点。
英文摘要：
Short-range repulsion within inter-molecular force fields is conventionally described by either Lennard-Jones (${A}/{r^{12}}$) or Born-Mayer ($A\exp(-Br)$) forms. Despite their widespread use, these simple functional forms are often unable to describe the interaction energy accurately over a broad range of inter-molecular distances, thus creating challenges in the development of ab initio force fields and potentially leading to decreased accuracy and transferability. Herein, we derive a novel short-range functional form based on a simple Slater-like model of overlapping atomic densities and an iterated stockholder atom (ISA) partitioning of the molecular electron density. We demonstrate that this Slater-ISA methodology yields a more accurate, transferable, and robust description of the short-range interactions at minimal additional computational cost compared to standard Lennard-Jones or Born-Mayer approaches. Finally, we show how this methodology can be adapted to yield the standard Born-Mayer functional form while still retaining many of the advantages of the Slater-ISA approach.
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