Partly Occupied Wannier Functions
材料科学
2009-11-10 v1 介观与纳米尺度物理
摘要
We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WFs the partly occupied WFs posses improved symmetry and localization properties achieved through a bonding-antibonding closing procedure. We demonstrate the equivalence between bonding-antibonding closure and the minimization of the average spread of the WFs in the case of a benzene molecule and a linear chain of Pt atoms. The general applicability of the method is demonstrated through the calculation of WFs for a metallic system with an impurity: a Pt wire with a hydrogen molecular bridge.
引用
@article{arxiv.cond-mat/0411086,
title = {Partly Occupied Wannier Functions},
author = {K. S. Thygesen and L. B. Hansen and K. W. Jacobsen},
journal= {arXiv preprint arXiv:cond-mat/0411086},
year = {2009}
}
备注
5 pages, 4 figures