• Quantum chemistry in phase space: Some current trends

    • Fulltext

       

        Click here to view fulltext PDF


      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/099/01-02/0021-0028

    • Keywords

       

      Density functional theory; phase space distribution function; momentum density; Compton profile; exchange energy; information theory; local thermodynamics

    • Abstract

       

      Recent developments in the phase space formalisms within density functional theory are discussed. The phase space distribution function corresponding to a ground state electron density, obtained through an entropy maximization procedure, leads to good quality momentum density and first order reduced density matrix. Calculations of Compton profiles and exchange energies with different kinetic energy functionals show interesting results.

    • Author Affiliations

       

      Swapan K Ghosh1

      1. Heavy Water Division, Bhabha Atomic Research Centre, Bombay - 400 085, India
    • Dates

       
  • Journal of Chemical Sciences | News

© 2021-2022 Indian Academy of Sciences, Bengaluru.