Abstract
This paper considers the optimal control of quantum systems. The controlled quantum systems are described by the probability-density-matrix-based Liouville–von Neumann equation. Using projection operators, the states of the quantum system are decomposed into two sub-spaces, namely the 'main state' space and the 'remaining state' space. Since the control energy is limited, a solution for optimizing the external control force is proposed in which the main state is brought to the desired main state at a certain target time, while the population of the remaining state is simultaneously suppressed in order to diminish its effects on the final population of the main state. The optimization problem is formulated by maximizing a general cost functional of states and control force. An efficient algorithm is developed to solve the optimization problem. Finally, using the hydrogen fluoride (HF) molecular population transfer problem as an illustrative example, the effectiveness of the proposed scheme for a quantum system initially in a mixed state or in a pure state is investigated through numerical simulations.
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