Theoretical Chemistry Accounts

, Volume 116, Issue 4, pp 726–733

Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods

  • Silvia Casassa
  • Claudio M. Zicovich-Wilson
  • Cesare Pisani
Regular Article

DOI: 10.1007/s00214-006-0119-z

Cite this article as:
Casassa, S., Zicovich-Wilson, C.M. & Pisani, C. Theor Chem Acc (2006) 116: 726. doi:10.1007/s00214-006-0119-z

Abstract

A scheme for the a posteriori symmetrization of a set of localized Wannier functions is presented and illustrated with some examples. The method has been implemented in the periodic code CRYSTAL using the LCAO approach and it is shown that they can be useful in the computational implementation of periodic local correlation methods. The resulting functions feature very accurate symmetry correspondences without a significant loss of the original localization properties.

Copyright information

© Springer-Verlag 2006

Authors and Affiliations

  • Silvia Casassa
    • 1
  • Claudio M. Zicovich-Wilson
    • 2
  • Cesare Pisani
    • 1
  1. 1.Dipartimento Chimica IFM and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces)Università di TorinoTorinoItaly
  2. 2.Facultad de CienciasUniversidad Autónoma del Estado de MorelosCol. ChamilpaMexico