SEMICLASSICAL FORMULATION OF OPTIMAL CONTROL THEORY
A. Kondorskiy 1,2), G. Mil'nikov 1,3) and H. Nakamura 1,4)
1) Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Japan
Controlling molecular processes by laser pulses is a subject of active research in chemical physics. One of the most natural and flexible approaches in this area is an optimal control theory (OCT) [1] based on the idea that the controlling laser pulse should maximize a certain functional so that the variational principle can be used to design the pulse. The procedure leads to a set of equations for optimal laser field, which include two Schroedinger equations to describe dynamics starting from the initial and target state wave packets. The optimal laser field is given by the imaginary part of the correlation function of these two wave packets. The system of equations must be solved iteratively in general; hence its numerical cost becomes huge for multi-dimensional systems.
References
[1] S. A. Rice, M. Zhao, Optical Control of Molecular Dynamics, USA(2000).
[2] E. Kluk, M. Herman, H. Davis, J. Chem. Phys. 84, 326 (1986). [3] A. Kondorskiy, H. Nakamura, J. Theor. Comp. Chem. (submitted).
This work was supported by a Grant-in-Aid for Specially Promoted Research on 'Studies of Nonadiabatic Chemical Dynamics based on the Zhu-Nakamura theory' from MEXT, Japan
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