Physics – Quantum Physics
Scientific paper
2011-05-19
The Journal of Chemical Physics, 134, 194111 (2011)
Physics
Quantum Physics
8 pages, 7 figures
Scientific paper
10.1063/1.3592374
The Constrained Adiabatic Trajectory Method (CATM) allows us to compute solutions of the time-dependent Schr\"odinger 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.
Jolicard Georges
Killingbeck John P.
Leclerc Arnaud
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