A semiclasical justification for the use of non-spreading wavepackets in dynamics calculations |
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Authors: | Michael F Herman Edward Kluk |
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Institution: | Department of Chemistry and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA |
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Abstract: | A justification is given for the use of non-spreading or frozen gaussian packets in dynamics calculations. In this work an initial wavefunction or quantum density operator is expanded in a complete set of grussian wavepackets. It is demonstrated that the time evolution of this wavepacket expansion for the quantum wavefunction or density is correctly given within the approximations employed by the classical propagation of the avarage position and momentum of each gaussian packet, holding the shape of these individual gaussians fixed. The semiclassical approximation is employed for the quantum propagator and the stationary phase approximation for certain integrals is utilized in this derivation. This analysis demonstrates that the divergence of the classical trajectories associated with the individual gaussian packets accounts for the changes in shape of the quantum wavefunction or density, as has been suggested on intuitive grounds by Heller. The method should be exact for quadratic potentials and this is verified by explicitly applying it for the harmonic oscillator example. |
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