Wavepacket propagation

The standard semiclassical methods are surface hopping and Ehrenfest dynamics (also known as the classical path (CP) method [197]), and they will be outlined below. More details and comparisons can be found in [30-32]. The multiple spawning method, based on Gaussian wavepacket propagation, is also outlined below. See [1] for further infomiation on both quantum and semiclassical non-adiabatic dynamics methods. 

In addition to wavepackets propagated along effective potentials corresponding to individual trajectories, we also propagate in CI-CSP the CSP wavefunc-tions, governed by the average potentials Vj(qj,t) of Eq. (24). The CI-CSP ansatz for the total wavepacket of the system is then as follows ... 

B. Semiclassical Herman-Kluk-Type Frozen Gaussian Wavepacket Propagation Method... 

A mixed DVR (discrete variable representation)43 for all the radial coordinates and basis set representations for the angular coordinates are used in the wavepacket propagation.44... 

An overview of the time-dependent wavepacket propagation approach for four-atom reactions together with the construction of ab initio potential energy surfaces sufficiently accurate for quantum dynamics calculations has been presented. Today, we are able to perform the full-dimensional (six degrees-of-freedom) quantum dynamics calculations for four-atom reactions. With the most accurate YZCL2 surface for the benchmark four-atom reaction H2 + OH <-> H+H2O and its isotopic analogs, we were able to show the following ... 

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