Quantum Trajectory Dynamics in Imaginary Time with the Momentum-Dependent Quantum Potential

Sophya V. Garashchuk, University of South Carolina - Columbia

Copyright 2010 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. (2010). Quantum trajectory dynamics in imaginary time with the momentum-dependent quantum potential. The Journal of Chemical Physics, 132, 014112. http://dx.doi.org/10.1063/1.3289728

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The quantum trajectory dynamics is extended to the wave function evolution in imaginary time. For a nodelesswave function a simple exponential form leads to the classical-like equations of motion of trajectories, representing the wave function, in the presence of the momentum-dependent quantum potential in addition to the external potential. For a Gaussian wave function this quantum potential is a time-dependent constant, generating zero quantum force yet contributing to the total energy. For anharmonic potentials the momentum-dependent quantum potential is cheaply estimated from the global Least-squares Fit to the trajectory momenta in the Taylor basis. Wave functions with nodes are described in the mixed coordinate space/trajectory representation at little additional computational cost. The nodelesswave function, represented by the trajectory ensemble, decays to the ground state. The mixed representation wave functions, with lower energy contributions projected out at each time step, decay to the excited energy states. The approach, illustrated by computing energy levels for anharmonic oscillators and energy level splitting for the double-well potential, can be used for the Boltzmann operator evolution.