Quantum/semiclassical approaches wave packet dynamics

All approaches for the description of nonadiabatic dynamics discussed so far have used the simple quasi-classical approximation (16) to describe the dynamics of the nuclear degrees of freedom. As a consequence, these methods are in general not able to account for processes or observables for which quantum effects of the nuclear degrees of freedom are important. Such processes include nuclear tunneling, interference effects in wave-packet dynamics, and the conservation of zero-point energy. In contrast to quasi-classical approximations, semiclassical methods take into account the phase exp iSi/h) of a classical trajectory and are therefore capable—at least in principle—of describing quantum effects. 

Summary. An efficient semiclassical optimal control theory for controlling wave-packet dynamics on a single adiabatic potential energy surface applicable to systems with many degrees of freedom is discussed in detail. The approach combines the advantages of various formulations of the optimal control theory quantum and classical on the one hand and global and local on the other. The efficiency and reliability of the method are demonstrated, using systems with two and four dimensions as examples. 

Rigorous Quantum Rate Theory Versus the Quantized ARRKM Theory A Semiclassical Approximation to the Rigorous Quantum Rate Theory Effective Hamiltonian Approach to Unimolecular Dissociation Wave Packet Dynamics Approach VII. Quantum Transport in Classically Chaotic Systems... 

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