Physics – Condensed Matter – Other Condensed Matter
Scientific paper
2010-07-20
Physics
Condensed Matter
Other Condensed Matter
Ohio State U. Preprint, November 1989
Scientific paper
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
Rehr John J.
Sullivan David J.
Wilkins John W.
Wilson Kenneth G.
No associations
LandOfFree
Phase Space Wannier Functions in Electronic Structure Calculations does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Phase Space Wannier Functions in Electronic Structure Calculations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Phase Space Wannier Functions in Electronic Structure Calculations will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-183033