A Chebychev propagator for inhomogeneous Schroedinger equations

Journal Article · Sat Mar 28 00:00:00 EDT 2009 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3098940· OSTI ID:21255541

Ndong, Mamadou; Koch, Christiane P ^[1]; Tal-Ezer, Hillel ^[2]; Kosloff, Ronnie ^[3]

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1. Institut fuer Theoretische Physik, Freie Universitaet Berlin, Arnimallee 14, 14195 Berlin (Germany)
2. School of Computer Sciences, Academic College of Tel-Aviv Yaffo, 2 Rabenu Yeruham St., Tel-Aviv 61803 (Israel)
3. Department of Physical Chemistry and Fritz Haber Research Center, The Hebrew University, Jerusalem 91904 (Israel)

A propagation scheme for time-dependent inhomogeneous Schroedinger equations is presented. Such equations occur in time dependent optimal control theory and in reactive scattering. 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.

• OSTI ID: 21255541
• Journal Information: Journal of Chemical Physics, Vol. 130, Issue 12; Other Information: DOI: 10.1063/1.3098940; (c) 2009 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
APPROXIMATIONS
MATHEMATICAL SOLUTIONS
OPTIMAL CONTROL
POLYNOMIALS
PROPAGATOR
SCATTERING
SCHROEDINGER EQUATION
TIME DEPENDENCE