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

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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.

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Authors and Affiliations

  1. Dipartimento Chimica IFM and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino, via P. Giuria 5, 10125, Torino, Italy

    Silvia Casassa & Cesare Pisani

  2. Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Col. Chamilpa, 62210, Cuernavaca (Morelos), Mexico

    Claudio M. Zicovich-Wilson

Authors
  1. Silvia Casassa
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  2. Claudio M. Zicovich-Wilson
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  3. Cesare Pisani
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Correspondence to Claudio M. Zicovich-Wilson.

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Casassa, S., Zicovich-Wilson, C.M. & Pisani, C. Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods. Theor Chem Acc 116, 726–733 (2006). https://doi.org/10.1007/s00214-006-0119-z

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  • DOI: https://doi.org/10.1007/s00214-006-0119-z

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