Quantum mechanics local control theory

A new qualitative quantum-chemical concept of the etementary act ct addition pdymerizatioa has been proposed as the development ct the polymerization theory. An extensive set of various data on the kinetics and the mechanism of polymer structure controlling has been found to have a new explanation from an uniform viewpoint. This concept is devdoped in the framework of the aximnatic approach to the general polymerization theory and is based on five postulates, namely the principle of the intermediate, the principle ct intermediate cyclicity, the principle of correspondence, the principle of local symmetry and the spin exclusion principle. 

Abstract We present a general theoretical approach for the simulation and control of ultrafast processes in complex molecular systems. It is based on the combination of quantum chemical nonadiabatic dynamics on the fly with the Wigner distribution approach for simulation and control of laser-induced ultrafast processes. Specifically, we have developed a procedure for the nonadiabatic dynamics in the framework of time-dependent density functional theory using localized basis sets, which is applicable to a large class of molecules and clusters. This has been combined with our general approach for the simulation of time-resolved photoelectron spectra that represents a powerful tool to identify the mechanism of nonadiabatic processes, which has been illustrated on the example of ultrafast photodynamics of furan. Furthermore, we present our field-induced surface hopping (FISH) method which allows to include laser fields directly into the nonadiabatic... 

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