发表机构
Central Michigan University; University of Texas at El Paso（中密歇根大学; 德克萨斯大学埃尔帕索分校）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
该研究提出一种Wannier优先的DFT实空间方法，可高效模拟含螺旋对称性的手性/螺旋体系，经多种低维及三维体系验证，为相关体系计算提供了实用途径。
AI 中文摘要
我们提出了一种针对扩展体系的DFT实空间形式，该方法在自洽循环过程中直接从局域高斯基函数构造类Wannier局域函数，无需显式计算类Bloch本征态。该方法基于Pederson和Lin的形式体系[Phys. Rev. B \ extbf{35}, 2273 (1987)]，在有限Wannier域内自洽生成一组变分类Wannier函数，并用其构造扩展体系的电荷密度、静电势及单胞总能。占据空间可完全由类Wannier函数确定；电子能带结构可在后处理步骤中，通过求解由高斯轨道构造的类Bloch基下的完整哈密顿量得到。该方法的关键特性在于可结合平移-旋转或螺旋对称性，能以与纯平移对称性体系几乎相同的计算成本，高效模拟具有有限扭转角的手性和螺旋体系。通过对线性和扭转的- C≡C-链、-Li-F链及石墨烯的计算验证了该方法，其总能和能带结构与参考周期性计算结果吻合良好。为展示该方法处理三维体系的能力，进一步将其应用于AA石墨（相邻石墨烯层中碳原子相互对齐）及螺旋堆叠的AA石墨结构。Wannier优先框架为处理具有非平凡平移、旋转及螺旋对称性的扩展体系提供了实用途径，且为实现轨道相关泛函（如Perdew-Zunger自相互作用修正）提供了自然基础。
英文摘要
We present a real-space formulation of DFT for extended systems in which localized Wannier-like functions are constructed directly from localized Gaussian basis functions without explicitly computing canonical Bloch-like states during the self-consistent cycle. Building on the formalism of Pederson and Lin [Phys. Rev. B \textbf{35}, 2273 (1987)], a variational set of Wannier-like functions is generated self-consistently within a finite Wannier domain and used to construct the charge density, electrostatic potential, and per cell total energy of the extended system. The occupied space can be determined entirely from the Wannier-like functions. Electronic band structures can be recovered in a post-processing step by solving the full Hamiltonian in a Bloch-like basis constructed from Gaussian orbitals. A key feature of the method is that it can incorporate combined translation--rotation, or screw, symmetries, enabling efficient simulations of chiral and helical systems with finite twist angles at essentially the same computational cost as systems described by pure translational symmetry. The approach is validated through calculations on linear and twisted $\mathrm{{-}C{\equiv}C{-}}$ and $\mathrm{{-}Li{-}F{-}}$ chains, as well as graphene, where total energies and band structures show excellent agreement with reference periodic calculations. To illustrate the ability of the method to treat three-dimensional systems, it is further applied to AA graphite, in which carbon atoms in adjacent graphene layers are aligned directly above one another, as well as helically stacked AA graphite structures. The Wannier-first framework provides a practical route for treating extended systems with nontrivial translational, rotational, and screw symmetries, and provides a natural foundation for the implementation of orbital-dependent functionals such as the Perdew--Zunger self-interaction correction.
CommentsAccepted in APL Computational Physics
Journal refAPL Computational Physics 2, 036103 (2026)
