A Chebychev propagator for inhomogeneous Schr\"odinger equations

A Chebychev propagator for inhomogeneous Schr\"odinger equations

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

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Bibliographic Details
Main Authors: Ndong, Mamadou, Tal-Ezer, Hillel, Kosloff, Ronnie, Koch, Christiane P
Format: Journal Article
Language:English
Published: 23-12-2008
Subjects:
Physics - Quantum Physics
Online Access:Get full text
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Summary:J. Chem. Phys. 130, 124108 (2009) 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.
DOI:10.48550/arxiv.0812.4428