科研之友
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摘要
We apply the spectral element method to the determination of scattering and bound states of the multichannel Schrodinger equation. In our approach, the reaction coordinate is discretized on a grid of points whereas the internal coordinates are described by either purely diabatic or locally diabatic (diabatic-by-sector) bases. Bound levels and scattering matrix elements are determined with spectral accuracy using relatively small number of points. The scattering problem is cast as a linear system solved using state-of-the-art sparse matrix non-iterative packages. Boundary conditions can be imposed so as to compute a single column of the matrix solution. A comparison with log-derivative propagators customarily used in molecular physics is performed. The same discretization scheme can also be applied to bound levels that are computed using direct scalable sparse-matrix solvers. Published by AIP Publishing.
- 出版日期2017-6-28
