论文标题
自洽的紧密结合模型中原子间相互作用的局部性
Locality of Interatomic Interactions in Self-Consistent Tight Binding Models
论文作者
论文摘要
在许多经典的原子间潜在模型中，一个关键的起始假设是势能表面的位点能量分解为仅取决于小社区的贡献。在自然稳定性条件下，我们为自洽的紧密结合模型构建了这样的空间分解，将线性紧密结合模型的最新结果扩展到了非线性设置。
A key starting assumption in many classical interatomic potential models for materials is a site energy decomposition of the potential energy surface into contributions that only depend on a small neighbourhood. Under a natural stability condition, we construct such a spatial decomposition for self-consistent tight binding models, extending recent results for linear tight binding models to the non-linear setting.
