Phase Space Wannier Functions in Electronic Structure Calculations
Abstract
We consider the applicability of phase space Wannier functions" to electronic structure calculations. These generalized Wannier functions are analogous to localized plane waves and constitute a complete, orthonormal set which is exponentially localized both in position and momentum space. Their properties are described and an illustrative application to bound states in one dimension is presented. Criteria for choosing basis set size and lattice constant are discussed based on semi-classical, phase space considerations. Convergence of the ground state energy with respect to basis size is evaluated. Comparison with plane-waves basis sets indicates that the number of phase space Wannier functions needed for convergence can be signicantly smaller in three dimensions. PACS: 71.10.+x, 71.50.+t
Keywords
Cite
@article{arxiv.1007.3522,
title = {Phase Space Wannier Functions in Electronic Structure Calculations},
author = {D. J. Sullivan and J. J. Rehr and J. W. Wilkins and K. G. Wilson},
journal= {arXiv preprint arXiv:1007.3522},
year = {2010}
}
Comments
Ohio State U. Preprint, November 1989