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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

Wannier functions from Bloch orbitals in solids

Stangel, Anders January 2013 (has links)
Wannierfunctions are a superposition of the Blochorbitals in a Brillouin zone belonging to a manifold of energy bands. These Wannier functions have several uses regarding the analysis of the crystal on a local level. Since the Bloch orbital has a gauge indeterminacy and the Wannier functions therefore is strongly non-unique, the natural choice is the maximally localized Wannier funcition. These can be calculated from the standard Bloch orbital using unitary transformation by a steepest descent algorithm as proposed by Nicola Marzari and David Vanderbilt. Here the argument for this algorithm is discussed and explained.

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