Partly Occupied Wannier Functions

Details Partly Occupied Wannier Functions Partly Occupied Wannier Functions

2004-11-03

arxiv.org/abs/cond-mat/0411086v1

Phys. Rev. Lett. 94, 026405 (2005)

Physics

Condensed Matter

Materials Science

5 pages, 4 figures

Scientific paper

10.1103/PhysRevLett.94.026405

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.

Affiliated with

Also associated with

No associations

Rating

Partly Occupied Wannier Functions 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 Partly Occupied Wannier Functions, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Partly Occupied Wannier Functions will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-48014