2006/03/09 by Ferretti, Andrea, Calzolari, Arrigo, Bonferroni, Benedetta +1
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Soft Condensed Matter (cond-mat.soft)
paper · doi:10.48550/arxiv.cond-mat/0603256
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.