Title: A fully ab initio approach to inelastic atom-surface scattering Show Chinese title

Title: 一种非经验的原子-表面非弹性散射方法

Abstract: We introduce a fully ab initio theory for inelastic scattering of any atom from any surface exciting single phonons, and apply the theory to helium scattering from Nb(100). The key aspect making our approach general is a direct first-principles evaluation of the scattering atom-electron vertex. By correcting misleading results from current state-of-the-art theories, this fully ab initio approach will be critical in guiding and interpreting experiments that adopt next-generation, non-destructive atomic beam scattering. Show Chinese abstract

Abstract: 我们提出了一种完全从头计算的理论，用于任何原子与任何表面发生单声子激发的非弹性散射，并将该理论应用于氦原子在Nb(100)表面上的散射。 使我们的方法具有普遍性的关键方面是直接进行从头计算的散射原子-电子顶点评估。 通过修正当前最先进的理论中的误导性结果，这种完全从头计算的方法将在指导和解释采用下一代无损原子束散射实验中起到关键作用。