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Fourth order real space solver for the time-dependent Schr\"odinger equation with singular Coulomb potential
We present a novel numerical method and algorithm for the solution of the 3D
axially symmetric time-dependent Schr\"odinger equation in cylindrical
coordinates, involving singular Coulomb potential terms besides a smooth
time-dependent potential. We use fourth order finite difference real space
discretization, with special formulae for the arising Neumann and Robin
boundary conditions along the symmetry axis. Our propagation algorithm is based
on merging the method of the split-operator approximation of the exponential
operator with the implicit equations of second order cylindrical 2D
Crank-Nicolson scheme. We call this method hybrid splitting scheme because it
inherits both the speed of the split step finite difference schemes and the
robustness of the full Crank-Nicolson scheme. Based on a thorough error
analysis, we verified both the fourth order accuracy of the spatial
discretization in the optimal spatial step size range, and the fourth order
scaling with the time step in the case of proper high order expressions of the
split-operator. We demonstrate the performance and high accuracy of our hybrid
splitting scheme by simulating optical tunneling from a hydrogen atom due to a
few-cycle laser pulse with linear polarization
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