论文标题
基于Wannier-Localization的结晶固体的带隙，基于筛选范围分离的杂交功能的最佳调整
Band gaps of crystalline solids from Wannier-localization based optimal tuning of a screened range-separated hybrid functional
论文作者
论文摘要
完全在密度功能理论内的晶体固态系统的基本带隙的准确预测是一项漫长的挑战。在这里，我们提出了一种简单且廉价的方法，该方法通过对屏幕范围分隔式杂交功能的参数的非经验最佳调整来实现这一目标。调整涉及执行ANSATZ，该ANSATZ将电离电位定理概括为以适度大小的超级细胞计算中的局部Wannier函数描述的占用状态中去除电子。该方法是针对一组系统的实验进行基准测试的，从狭窄的频带间隙半导体到大带隙绝缘子，涵盖了一系列从0.2到14.2 ev的基本频段差距，并且被发现可以在整个板上产生定量准确性，平均绝对误差为$ \ sim $ 0.1 ev和$ 0.2 $ $ \ sim $ 0.2 ev。
Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple and inexpensive method that achieves this by means of non-empirical optimal tuning of the parameters of a screened range-separated hybrid functional. The tuning involves the enforcement of an ansatz that generalizes the ionization potential theorem to the removal of an electron in an occupied state described by a localized Wannier function in a modestly sized supercell calculation. The method is benchmarked against experiment for a set of systems ranging from narrow band gap semiconductors to large band gap insulators, spanning a range of fundamental band gaps from 0.2 to 14.2 eV and is found to yield quantitative accuracy across the board, with a mean absolute error of $\sim$0.1 eV and a maximal error of $\sim$0.2 eV.
