论文标题
半局部相互作用的多层原子簇扩展
Multilayer atomic cluster expansion for semi-local interactions
论文作者
论文摘要
传统上，原子间电位在必要时采用远程静电相互作用，假设局部粘结形成。这忽略了由电子结构的松弛引起的中间范围多原子相互作用。在这里，我们介绍了多层原子簇扩展（ML-ACE），其中包括集体，半本地的多原子相互作用，自然而然。我们证明，与选定示例的局部扩展相比，ML-ACE显着提高了拟合精度，并提供了身体直觉以了解这一改进。
Traditionally, interatomic potentials assume local bond formation supplemented by long-range electrostatic interactions when necessary. This ignores intermediate range multi-atom interactions that arise from the relaxation of the electronic structure. Here, we present the multilayer atomic cluster expansion (ml-ACE) that includes collective, semi-local multi-atom interactions naturally within its remit. We demonstrate that ml-ACE significantly improves fit accuracy compared to a local expansion on selected examples and provide physical intuition to understand this improvement.
