Real Space Orthogonal Projector-Augmented-Wave Method
Computational Physics
2020-11-18 v2 Chemical Physics
Abstract
The projector augmented wave (PAW) method of Bl\"ochl 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.
Keywords
Cite
@article{arxiv.2007.14141,
title = {Real Space Orthogonal Projector-Augmented-Wave Method},
author = {Wenfei Li and Daniel Neuhauser},
journal= {arXiv preprint arXiv:2007.14141},
year = {2020}
}
Comments
8 pages, 2 figures, 2 tables