• Direct space symmetry adaptation of crystal orbitals

    • Fulltext

       

        Click here to view fulltext PDF


      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/096/03-04/0275-0279

    • 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

© 2022-2023 Indian Academy of Sciences, Bengaluru.