• How can density functional theory be excited from the ground state?

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/099/01-02/0067-0072

    • Keywords

       

      Density functional theory; quantum fluid dynamics; time-dependent phenomena; excited states; ion-atom collisions; molecular reaction dynamics

    • Abstract

       

      Density functional theory (DFT) has not been applied on a large scale to time-dependent problems and problems involving excited states. Atomic and molecular collisions involving both these types of phenomena remain outside the purview of DFT. An amalgamation of quantum fluid dynamics (QFD) with DFT considerably broadens the range of applicability of traditional (ground-state) DFT. Ion-atom collisions have been studied by jointly using DFT and QFD.

    • Author Affiliations

       

      B M Deb1 P K Chattaraj1

      1. Theoretical Chemistry Group, Department of Chemistry, Panjab University, Chandigarh - 160 014, India
    • Dates

       
  • Journal of Chemical Sciences | News

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