A Chebychev propagator for inhomogeneous Schrödinger equations

Details A Chebychev propagator for inhomogeneous Schrödinger equations A Chebychev propagator for inhomogeneous Schrödinger equations

2008-12-23

arxiv.org/abs/0812.4428v2

J. Chem. Phys. 130, 124108 (2009)

Physics

Quantum Physics

explicit description of algorithm and two appendices added version accepted by J Chem Phys

Scientific paper

10.1063/1.3098940

We present a propagation scheme for time-dependent inhomogeneous Schr\"odinger equations which occur for example in optimal control theory or in reactive scattering calculations. A formal solution based on a polynomial expansion of the inhomogeneous term is derived. It is subjected to an approximation in terms of Chebychev polynomials. Different variants for the inhomogeneous propagator are demonstrated and applied to two examples from optimal control theory. Convergence behavior and numerical efficiency are analyzed.

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