Symmetry-adapted Wannier functions in the maximal localization procedure

R. Sakuma
Phys. Rev. B 87, 235109 – Published 10 June 2013

Abstract

A procedure to construct symmetry-adapted Wannier functions in the framework of the maximally localized Wannier function approach [Marzari and Vanderbilt, Phys. Rev. B 56, 12847 (1997); Souza, Marzari, and Vanderbilt, Phys. Rev. B 65, 035109 (2001)] is presented. In this scheme, the minimization of the spread functional of the Wannier functions is performed with constraints that are derived from symmetry properties of the specified set of the Wannier functions and the Bloch functions used to construct them, therefore one can obtain a solution that does not necessarily yield the global minimum of the spread functional. As a test of this approach, results of atom-centered Wannier functions for GaAs and Cu are presented.

  • Figure
  • Figure
  • Figure
  • Received 25 March 2013

DOI:https://doi.org/10.1103/PhysRevB.87.235109

©2013 American Physical Society

Authors & Affiliations

R. Sakuma

  • Division of Mathematical Physics, Lund University, Sölvegatan 14A, 223 62 Lund, Sweden

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 87, Iss. 23 — 15 June 2013

Reuse & Permissions
Access Options
Event
Physics Next Workshops
March 20, 2017

The American Physical Society is initiating a new series of international workshops. These Physics Next workshops will be aimed at fostering new and emerging areas of physics research, focusing on topics that straddle traditional subject boundaries and are starting to “emerge from the noise.”

The first workshop is titled “Physics Next: Materials Design and Discovery,” and will take place on May 15 -17, 2017. More information.

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×