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

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      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

       
  • Pramana – Journal of Physics | News

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      Posted on July 25, 2019

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