• Direct space symmetry adaptation of crystal orbitals

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    • Keywords


      Symmetry adaptation; crystal orbital; direct space; generalized Wannier function; localization

    • Abstract


      Symmetry adaptation of crystal orbitals normally means that one constructs functions transforming according to the irreducible representations of a space group. In the present paper we discuss certain drawbacks with such a procedure and point out the need for a method which avoids the detour into reciprocal space.

    • Author Affiliations


      Jean-Louis Calais1

      1. Quantum Chemistry Group, University of Uppsala, Box 518, Uppsala - S-751 20, Sweden
    • Dates

  • Journal of Chemical Sciences | News

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