论文标题
Ultrasoft伪电势和投影仪增强波DFT中的准确有效的结构因子
Accurate and efficient structure factors in ultrasoft pseudopotential and projector augmented wave DFT
论文作者
论文摘要
从衍射实验获得的结构因子是表征材料的电子和结构特性的最重要数量之一。从平面波密度函数理论（DFT）代码计算此数量的方法通常非常昂贵，需要在密集的真实空间网格上构建和评估电子密度。利用在Vanderbilt Ultrasoft伪电势和投影仪增强波方法中发现的投影仪函数，我们实施了一种方法来计算结构因子，该方法通过将对电子密度的迅速变化的贡献分开，并在对数径向径向电网上分离它们，从而避免使用密集的网格。该方法已成功地验证了从全电子DFT获得的结构因子和三个原型系统的实验，从而使结构因子在所有电子准确性下以先前的飞机波DFT的成本的一小部分获得。
Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density functional theory (DFT) codes are typically prohibitively expensive to perform, requiring the electron density to be constructed and evaluated on dense real-space grids. Making use of the projector functions found in both the Vanderbilt ultrasoft pseudopotential and projector augmented wave methods, we implement an approach to calculate structure factors which avoids the use of a dense grid by separating the rapidly changing contributions to the electron density and treating them on logarithmic radial grids. This approach is successfully validated against structure factors obtained from all-electron DFT and experiments for three prototype systems, allowing structure factors to be obtained at all-electron accuracy at a fraction of the cost of previous approaches for plane-wave DFT.
