Modified Quantum Trajectory Dynamics Using a Mixed Wave Function Representation

Sophya V. Garashchuk
V. A. Rassolov

Copyright 2004 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

The following article appeared in

Garashchuk, S. & Rassolov, V. A. (2004). Modified quantum trajectory dynamics using a mixed wave function representation. The Journal of Chemical Physics, 121, 8711.

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Dynamics of quantum trajectories provides an efficient framework for description of various quantum effects in large systems, but it is unstable near the wave function density nodes where the quantum potential becomes singular. A mixed coordinate space/polar representation of the wave function is used to circumvent this problem. The resulting modified trajectory dynamics associated with the polar representation is nonsingular and smooth. The interference structure and the nodes of the wave function density are described, in principle, exactly in the coordinate representation. The approximate version of this approach is consistent with the semiclassical linearized quantum force method [S. Garashchuk and V. A. Rassolov, J. Chem. Phys. 120, 1181 (2004)]. This approach is exact for general wave functions with the density nodes in a locally quadratic potential.