1. Home
    2. Journals
    3. Journal of Chemical Sciences
    4. Volume 96
    5. Issue 3-4

    • Direct space symmetry adaptation of crystal orbitals

      Jean-Louis Calais

      Volume 96 Issue 3-4 February 1986 pp 275-279

    • 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

       
      Published
      February 1986

  • Journal of Chemical Sciences | News

© 2022-2023 Indian Academy of Sciences, Bengaluru.

Contact | Site index