Real Space Orthogonal Projector-Augmented-Wave Method
arXiv:2007.14141 · doi:10.1103/PhysRevB.102.195118
Abstract
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.
arXiv comment8 pages, 2 figures, 2 tables
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