A Chebychev propagator for inhomogeneous Schrödinger equations

Abstract

We present a propagation scheme for time-dependent inhomogeneous Schrödinger 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.

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

References in corpus (3)

• Optimal control theory for unitary transformations
• Protecting coherence in Optimal Control Theory: State dependent constraint approach
• Optimal control of time-dependent targets

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