投影缀加波（PAW）：扩展的单位分解方法
Projected Augmented Waves (PAW): extended resolution of unity method
AI总结：
本文提出通过扩展单位分解并引入与原子问题无关的光滑波函数，在不显著增加计算量或修改变换的前提下，使PAW方法的局域基组更接近完备，从而提升精度且易于在现有代码中实现。
摘要：
投影缀加波（PAW）方法基于赝波函数与全电子波函数之间的线性变换。为在该方法中获得高精度，重要的是线性变换的局域部分（每个原子球内部）应在一个完备基组上定义（与完备性的偏差会导致对总能量的修正，而这些修正在当前PAW实现中并未计算）。本文展示了如何在不显著增加计算工作量的情况下使该基组更接近完备，并且不以任何显著方式修改变换，从而使我们提出的修改易于在当前电子结构PAW代码中实现。具体做法是扩展用于变换的单位分解，以包含更多光滑波函数（这些波函数与原子问题无关），并让它们通过恒等变换进行线性变换。
英文摘要：
The Projected Augmented Waves (PAW) method is based on a linear transformation between the pseudo wavefunctions and the all electron wavefunctions. To obtain high accuracy with this method, it is important that the local part of the linear transform (inside each atomic sphere) be defined over a complete basis set (with deviations from completeness leading to corrections to the total energy not computed within current implementations of PAW). Here we show how to make this basis much closer to complete without significant additional computational work and without modifying the transformation in any significant way thereby making the modifications we propose easy to implement in current electronic structure codes for PAW.. This is done by extending the resolution of unity used for the transform to include more smooth wavefunctions (which have nothing to do with the atomic problem) and having them linearly transform via the identity.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
