High order finite difference algorithms for solving the Schrödinger equation in molecular dynamics. II. Periodic variables
نویسندگان
چکیده
Variable high order finite difference methods are applied to calculate the action of molecular Hamiltonians on the wave function using centered equi-spaced stencils, mixed centered and one-sided stencils, and periodic Chebyshev and Legendre grids for the angular variables. Results from one-dimensional model Hamiltonians and the three-dimensional spectroscopic potential of SO2 demonstrate that as the order of finite difference approximations of the derivatives increases the accuracy of pseudospectral methods is approached in a regular manner. The high order limit of finite differences to Fourier and general orthogonal polynomial discrete variable representation methods is analytically and numerically investigated. © 2000 American Institute of Physics. @S0021-9606~00!00247-6#
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High order finite difference algorithms for solving the Schrödinger equation in molecular dynamics
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