Technical Report 2013-007

Accelerated Convergence for Schrödinger Equations with Non-Smooth Potentials

Emil Kieri

April 2013

When numerically solving the time-dependent Schrödinger equation for the electrons in an atom or molecule, the Coulomb singularity poses a challenge. The solution will have limited regularity, and high-order spatial discretisations, which are much favoured in the chemical physics community, are not performing to their full potential. By exploiting knowledge about the jumps in the derivatives of the solution we construct a correction, and show how this improves the convergence rate of Fourier collocation from second to fourth order. This allows for a substantial reduction in the number of grid points. The new method is applied to the higher harmonic generation from atomic hydrogen.

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