用于哈密顿量降折叠的本征万尼尔函数
Intrinsic Wannier Functions for Hamiltonian downfolding
AI总结：
本研究提出本征万尼尔函数（IWF）方法用于万尼尔降折叠，经硅、石墨烯等基准测试，其降折叠能带结构质量优于标准方法，且实现简洁鲁棒，适用于材料电子结构及高通量应用。
AI中文摘要：
将从头算材料的能带结构降折叠为由指定原子特性轨道张成的低能子空间，这一过程称为万尼尔降折叠，是复杂材料模拟中的常见任务。我们提出本征万尼尔函数（Intrinsic Wannier Function，IWF）方法，用于对具有给定原子特性的能带进行万尼尔化。该方法是非迭代的，仅需一个无量纲参数即可实现能带解缠。在硅、石墨烯以及汞铜酸盐三带模型的基准测试中，我们表明本征万尼尔函数相较于最大局域化万尼尔函数、密度矩阵选列法等标准方法，能提供高质量的降折叠能带结构。此外，其简洁的实现方式与鲁棒性使本征万尼尔函数成为材料电子结构及高通量应用中万尼尔降折叠的通用实用工具。
英文摘要：
Downfolding ab initio material band structure into a low-energy subspace spanned by orbitals of specified atomic character, a procedure known as Wannier downfolding, is a common task in the simulation of complex materials. We introduce the Intrinsic Wannier Function (IWF) method to Wannierize bands with given atomic character. The method is non-iterative and requires only a single dimensionless parameter to disentangle bands. In benchmarks on silicon, graphene, and the three-band model of a mercury cuprate, we show that Intrinsic Wannier Functions provide high quality downfolded band structures compared to those from standard approaches such as Maximally Localized Wannier Functions and the Selected Columns of the Density Matrix method. Further, their straightforward implementation and robustness positions Intrinsic Wannier Functions as a general and useful tool for Wannier downfolding in materials electronic structure and in high-throughput applications.
