Semiclassical dynamics

Heller E 1975 Time dependent approach to semiclassical dynamics J. Chem. Phys. 62 1544-55... 

The calculation of the time evolution operator in multidimensional systems is a fomiidable task and some results will be discussed in this section. An alternative approach is the calculation of semi-classical dynamics as demonstrated, among others, by Heller [86, 87 and 88], Marcus [89, 90], Taylor [91, 92], Metiu [93, 94] and coworkers (see also [83] as well as the review by Miller [95] for more general aspects of semiclassical dynamics). This method basically consists of replacing the 5-fimction distribution in the true classical calculation by a Gaussian distribution in coordinate space. It allows for a simulation of the vibrational... 

Correlation Functions. The Optimal Way to Perform Quantum or Semiclassical Dynamics Calculations. 

Following a brief introduction of the basic concepts of semiclassical dynamics, in particular of the semiclassical propagator and its initial value representation, we discuss in this section the application of the semiclassical mapping approach to nonadiabatic dynamics. Based on numerical results for the... 

Combining all of these ideas of this section gives rise to Bom-Oppenheimer MD, sometimes also referred to as semiclassical dynamics. Separation of electronic and nuclear motion is assumed, namely, the Bom-Oppenheimer approximation. Atoms move on the electronic PES, computed using some QM method, following the classical equations of motion. In summary, the steps for computing trajectories using direct dynamics are the following. 

G. Ciccotti, C. Pierleoni, F. Capuani, and V. S. Filinov (1999) Wigner approach to the semiclassical dynamics of a quantum many-body system the dynamic scattering function of He. Comp. Phys. Commun. 121, p. 452... 

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