• On the accuracy of wavefunctions obtained by the Fourier grid Hamiltonian method

    • Fulltext

       

        Click here to view fulltext PDF


      Permanent link:
      https://www.ias.ac.in/article/fulltext/pram/044/02/0109-0119

    • Keywords

       

      Fourier grid Hamiltonian (FGH); discrete variable representation; accurate quantum mechanical methods for bound states; accuracy of FGH wavefunction; Fourier transform methods

    • Abstract

       

      The quality of wavefunctions obtained by the Fourier grid Hamiltonian (FGH) method is analyzed. The criteria used for judging the quality are the extent to which virial, hypervirial and Hellmann-Feynman theorems are satisfied by the numerically computed FGH-wavefunction. The quality of the FGH-wavefunction is also examined from the point of view of local error in the wavefunction. It is shown that high quality wavefunctions can be obtained from the FGH recipe if the grid length (L) and grid spacings are chosen after properly examining the range of the potential and its nature.

    • Author Affiliations

       

      P Dutta1 2 S P Bhattacharyya1

      1. Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Calcutta - 700 032, India
      2. S N Bose National Centre for Basic Sciences, DB-17, Sector I, Salt Lake, Calcutta - 700 064, India
    • Dates

       
  • Pramana – Journal of Physics | News

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

© 2017-2019 Indian Academy of Sciences, Bengaluru.