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On the accuracy of wavefunctions obtained by the Fourier grid Hamiltonian method |
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| Authors: | P Dutta S P Bhattacharyya |
| Affiliation: | (1) Department of Physical Chemistry, Indian Association for the Cultivation of Science, 700 032 Jadavpur, Calcutta, India;(2) Present address: S N Bose National Centre for Basic Sciences, DB-17, Sector I, Salt Lake, 700 064 Calcutta, India |
| 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. |
| Keywords: | Fourier grid Hamiltonian (FGH) discrete variable representation accurate quantum mechanical methods for bound states accuracy of FGH wavefunction Fourier transform methods |
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