AI 中文总结
该研究提出一种可扩展的局域从头算计算框架，利用Wannier哈密顿量的近邻性构建任意材料界面的电子哈密顿量，经扭转双层石墨烯验证可重现实验特征并预测准周期平带态，为非公度界面的第一性原理研究提供实用途径。
AI 中文摘要
非公度材料界面构成了一类广泛且具有重要技术意义的体系，然而其缺乏共享周期性的特点限制了具有预测性且计算高效的第一性原理电子结构方法。本文提出一种可扩展的计算框架，用于构建任意材料界面的局域从头算电子哈密顿量。该方法利用Wannier哈密顿量矩阵元的近邻性，实现其在层间配准上的系统外推与内插，得到可迁移的哈密顿量，其保留了第一性原理精度，同时规避了对大得难以处理的公度超胞或莫尔近似的需求。我们在准晶30°扭转双层石墨烯上验证了该框架，重现了实验观测到的光谱特征，包括镜像狄拉克锥和广义层间散射导致的避免交叉处的微隙。我们进一步在实验可及的掺杂区间预测了准周期平带态。该框架使跨结构非公度界面的预测性电子结构计算成为可能，为第一性原理探索新奇界面现象建立了实用途径。
英文摘要
Incommensurate materials interfaces constitute a broad and technologically important class of systems, yet their lack of shared periodicity limits predictive and computationally efficient first-principles electronic-structure methods. Here we introduce a scalable computational framework for constructing locally ab initio electronic Hamiltonians for arbitrary materials interfaces. Our approach exploits the nearsightedness of Wannier Hamiltonian matrix elements, enabling their systematic extrapolation and interpolation across interlayer registries. This strategy yields transferable Hamiltonians that retain first-principles accuracy while bypassing the need for prohibitively large commensurate supercells or Moiré approximations. We validate the framework on quasicrystalline 30° twisted bilayer graphene, reproducing experimentally observed spectral features including mirrored Dirac cones and minigaps at avoided crossings arising from generalized interlayer scattering. We further predict quasiperiodic flat-band states in experimentally accessible doping regimes. By enabling predictive electronic-structure calculations across structurally incommensurate interfaces, this framework establishes a practical route to first-principles exploration of emergent interfacial phenomena.
