实空间正交投影-增广波方法
Real Space Orthogonal Projector-Augmented-Wave Method
摘要：
Blöchl的投影增广波（PAW）方法使轨道平滑但不正交。在这里，我们展示了如何使PAW正交，使用一个便宜的波函数变换。我们表明，由此产生的正交PAW（OPAW），适用于DFT，再现（各种各样的固体）从ABINIT包的带隙。OPAW结合了PAW中的大网格间距和小光谱范围与范数守恒势的潜在正交性。OPAW框架也可以与其他电子结构理论方法相结合。
英文摘要：
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.
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