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Article Dans Une Revue The Journal of Chemical Physics Année : 2011

Development of a general time-dependent absorbing potential for the constrained adiabatic trajectory method

Résumé

The constrained adiabatic trajectory method (CATM) allows us to compute solutions of the time-dependent Schrodinger equation using the Floquet formalism and Fourier decomposition, using matrix manipulation within a non-orthogonal basis set, provided that suitable constraints can be applied to the initial conditions for the Floquet eigenstate. A general form is derived for the inherent absorbing potential, which can reproduce any dispersed boundary conditions. This new artificial potential acting over an additional time interval transforms any wavefunction into a desired state, with an error involving exponentially decreasing factors. Thus, a CATM propagation can be separated into several steps to limit the size of the required Fourier basis. This approach is illustrated by some calculations for the H-2(+) molecular ion illuminated by a laser pulse

Dates et versions

hal-00595337 , version 1 (24-05-2011)

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Citer

A. Leclerc, G. Jolicard, J.P. Killingbeck. Development of a general time-dependent absorbing potential for the constrained adiabatic trajectory method. The Journal of Chemical Physics, 2011, 134, pp.194111. ⟨10.1063/1.3592374⟩. ⟨hal-00595337⟩
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