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Optimally localized Wannier functions for quasi one-dimensional nonperiodic insulators

H D Cornean1, A Nenciu1 and G Nenciu2,3

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It is proved that for general, not necessarily periodic, quasi one-dimensional systems the band position operator corresponding to an isolated part of the energy spectrum has discrete spectrum and its eigenfunctions have the same spatial localization as the corresponding spectral projection. As a consequence, an eigenbasis of the band position operator provides a basis of optimally localized (generalized) Wannier functions for quasi one-dimensional systems, and this proves the strong Marzari–Vanderbilt conjecture. If the system has some translation symmetries (e.g. usual translations, screw transformations), they are 'inherited' by the Wannier basis.


PACS

71.20.Ps Other inorganic compounds

71.15.-m Methods of electronic structure calculations

MSC

15A18 Eigenvalues, singular values, and eigenvectors

Subjects

Condensed matter: electrical, magnetic and optical

Dates

Issue 12 (28 March 2008)

Received 21 September 2007, in final form 13 February 2008

Published 10 March 2008



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