Discrete variable representation Schrodinger equation

Discrete Fourier transform (DFT), non-adiabatic coupling, Longuet-Higgins phase-based treatment, two-dimensional two-surface system, scattering calculation, 153-155 Discrete variable representation (DVR) direct molecular dynamics, nuclear motion Schrodinger equation, 364-373 non-adiabatic coupling, quantum dressed classical mechanics, 177-183 formulation, 181-183... 

The RKR potential may be tested against the input G(v) and B(v) values by exact solution of the nuclear Schrodinger equation [see Wicke and Harris, 1976, review and compare various procedures, e.g., Numerov-Cooley numerical integration (Cooley, 1961), finite difference boundary value matrix diagonaliza-tion (Shore, 1973), and the discrete variable representation (DVR) (Harris, et al., 1965)]. G(v) + y00 typically deviates from EVjj=o by < 1 cm-1 except near dissociation. Bv may be computed from Xv,J=o(R) by... 

The two most frequently used grid methods to solve the Schrodinger equation are the discrete variable representation [19-21] (DVR), and the fast Fourier transform method [6, 22] (FFT). [Please see Chapter 3 for a critical comparison between the two grid methods.] In this dissertation, we exclusively use DVR because it allows us to tailor the grid, in a simple fashion, to the shape of the physical and absorbing potentials. 

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