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revised on 15.07.2020 and posted on 15.07.2020by Akber Raza, Chengkuan Hong, Xian Wang, Anshuman Kumar, Christian Shelton, Bryan Wong
We present an open-source software package, NIC-CAGE (Novel Implementation of Constrained Calculations for Automated Generation of Excitations), for predicting quantum optimal control fields in photo-excited chemical systems. Our approach utilizes newly derived analytic gradients for maximizing the transition probability (based on a norm-conserving Crank-Nicolson propagation scheme) for driving a system from a known initial quantum state to another desired state. The NIC-CAGE code is written in the MATLAB and Python programming environments to aid in its readability and general accessibility to both users and practitioners. Throughout this work, we provide several examples and outputs on a variety of different potentials, propagation times, and user-defined parameters to demonstrate the robustness of the NIC-CAGE software package. As such, the use of this predictive tool by both experimentalists and theorists could lead to further advances in both understanding and controlling the dynamics of photo-excited systems.