1. Home
    2. Journals
    3. Pramana – Journal of Physics
    4. Volume 42
    5. Issue 2

    • Local scaling transformation function and atomic shell structure in density functional theory

      B M Deb Bijoy Kr Dey

      Volume 42 Issue 2 February 1994 pp 149-157

    • Fulltext

       

        Click here to view fulltext PDF


      Permanent link:
      https://www.ias.ac.in/article/fulltext/pram/042/02/0149-0157

    • Keywords

       

      Local scaling transformation; atomic shell structure; density functional theory

    • Abstract

       

      The method of local scaling transformation in density functional theory calculates a transformation function (TRF) in order to generate an optimized atomic N-electron wave function from a trial density and a reference density/wave function. The TRFsf(r) for several atomic systems are studied and it is observed that the number of minima in df(r)/dr equals the number of atomic shells, except whenρ=ρ0 andf=r.

    • Author Affiliations

       

      B M Deb1 2 Bijoy Kr Dey1

      1. Theoretical Chemistry Group, Department of Chemistry, Panjab University, Chandigarh - 160 014, India
      2. the Jawaharlal Nehru Centre for Advanced Scientific Research, Indian Institute of Science Campus, Bangalore - 560 012, India

    • Dates

       
      Published
      February 1994
      Manuscript received
      2 August 1993
      Manuscript revised
      17 January 1994

  • Pramana – Journal of Physics | News

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

© 2021-2022 Indian Academy of Sciences, Bengaluru.

Contact | Site index