MISTER-T: An open-source software package for quantum optimal control of multi-electron systems on arbitrary geometries

We present an open-source software package, MISTER-T (Manipulating an Interacting System of Total Electrons in Real-Time), for the quantum optimal control of interacting electrons within a time-dependent Kohn-Sham formalism. In contrast to other implementations restricted to simple models on rectangular domains, our method enables quantum optimal control calculations for multi-electron systems (in the effective mass formulation) on nonuniform meshes with arbitrary two-dimensional cross-sectional geometries. Our approach is enabled by forward and backward propagator integration methods to evolve the Kohn-Sham equations with a pseudoskeleton decomposition algorithm for enhanced computational efficiency. We provide several examples of the versatility and efficiency of the MISTER-T code in handling complex geometries and quantum control mechanisms. The capabilities of the MISTER-T code provide insight into the implications of varying propagation times and local control mechanisms to understand a variety of strategies for manipulating electron dynamics in these complex systems.我们推出一款开源软件包MISTER-T（全称：实时操控全电子相互作用体系，Manipulating an Interacting System of Total Electrons in Real-Time），用于时变科恩-沈（Kohn-Sham）框架下相互作用电子的量子最优调控。相较于其他仅局限于矩形区域内简单模型的实现方案，本方法可支持在任意二维截面几何的非均匀网格上，开展基于有效质量框架的多电子体系量子最优调控计算。本方法通过正反传播子积分方法实现，并结合伪骨架分解算法对科恩-沈方程进行演化，以提升计算效率。我们提供了多个示例，用以展示MISTER-T代码在处理复杂几何结构与量子调控机制时的通用性与高效性。MISTER-T代码的功能可帮助研究者深入理解不同传播时长与局域调控机制的影响，从而掌握操控此类复杂体系中电子动力学的各类策略。