International Workshop on ''Atomic Physics''
mpipks

November 24 - 28, 2008

Focus on
"Quantum dynamics of atoms and molecules
in complex environments"


Local control for mixed quantum-classical approaches

Christoph Meier
Université Paul Sabatier, Toulouse
Time resolved spectroscopy is a powerful tool to observe atomic and molecular processes in real time. Additionally, with novel pulse shaping devices, not only the observation, but also the active control of these processes through shaped laser light has become possible.
Theoretical simulations of these processes in complex quantum systems, like large molecules or molecules subject to environments, is a great challenge since they require in principle a quantum dynamical approach of high dimensionality, together with control strategies to design external fields.
One of these strategies is local control, where the instantaneous dynamics of a quantum system is used to design external fields in order to increase a predefined objective.

In this presentation, the basic principle of local control theory is briefly reviewed and illustrated for simple systems, like electronic population transfer or vibrational cooling in diatomic molecules.
Based on these ideas, the main part will be devoted to an extension of this approach to address the problem of control by external fields in a complex environment. One of the possibilities is to model the dynamics by a mixed quantum-classical propagation method, in which the quantum part is described by wave packet propagations alongside with classical molecular dynamics for the large number of degrees of freedom forming the environment. This combination of local control theory with mixed quantum classical dynamics allows to study the influence of fluctuations onto the control scenario and will be illustrated for the vibrational excitation of CO within a fluctuating protein environment.
The example yields complex-shaped infrared pulses, which nevertheless might be within the possibility of realisation in the near future.