论文标题
真实的空间正交投影仪 - 启动波的方法
Real Space Orthogonal Projector-Augmented-Wave Method
论文作者
论文摘要
Blöchl的投影仪增强波（PAW）方法可以使光滑但非正交的轨道产生。在这里，我们使用廉价的波动函数转换来展示如何制作爪正交。我们表明，所得的正交爪（OPAW）用于DFT，从Abinit包装中复制（用于多种固体）带隙。 Opaw结合了固定电势的基本正交性与较大的网格间距和爪子中的光谱范围很小。 Opaw框架也可以与其他电子结构理论方法结合使用。
The projector augmented wave (PAW) method of Blöchl makes smooth but non-orthogonal orbitals. Here we show how to make PAW orthogonal, using a cheap transformation of the wave-functions. We show that the resulting Orthogonal PAW (OPAW), applied for DFT, reproduces (for a large variety of solids) band gaps from the ABINIT package. OPAW combines the underlying orthogonality of norm-conserving potentials with the large grid spacings and small spectral range in PAW. The OPAW framework can also be combined with other electronic structure theory methods.
