Maximally localized Wannier functions from PAW or ultrasoft pseudopotentials
软凝聚态物质
2007-05-23 v1 材料科学
摘要
We report a theoretical scheme that enables the calculation of maximally localized Wannier functions in the formalism of projector-augmented-waves (PAW) which also includes the ultrasoft-pseudopotential (USPP) approach. We give a description of the basic underlying formalism and explicitly write all the required matrix elements from the common ingredients of the PAW/USPP theory. We report an implementation of the method in a form suitable to accept the input electronic structure from USPP plane-wave DFT simulations. We apply the method to the calculation of Wannier functions, dipole moments and spontaneous polarizations in a range of test cases. Comparison with norm-conserving pseudopotentials is reported as a benchmark.
引用
@article{arxiv.cond-mat/0603256,
title = {Maximally localized Wannier functions from PAW or ultrasoft pseudopotentials},
author = {Andrea Ferretti and Arrigo Calzolari and Benedetta Bonferroni and Rosa Di Felice},
journal= {arXiv preprint arXiv:cond-mat/0603256},
year = {2007}
}
备注
10 pages, 3 figures