Application of a discrete variable representation (DVR) to Hamiltonians derived in a nonadiabatic basis or Hamiltonians obtained by making a nonlinear dependent-coordinate transformation, leads to a Hamiltonian matrix which (a) cannot be evaluated without explicitly performing summations, or (b) is not Hermitian. We develop a prescription to avoid these difficulties. Specific examples involving Fourier grid Hamiltonian DVRs are presented.
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For an even number of grid points, the sums in Eq. (34) are given by: .
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© 1997 American Institute of Physics.
1997
American Institute of Physics
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