ARAID Foundation-Institute for Biocomputation and Physics of Complex Systems (BIFI) and Zaragoza Scientific Center for Advanced Modeling (ZCAM), University of Zaragoza, Zaragoza, Spain.
Phys Rev Lett. 2012 Oct 12;109(15):153603. doi: 10.1103/PhysRevLett.109.153603.
Quantum optimal control theory (QOCT) provides the necessary tools to theoretically design driving fields capable of controlling a quantum system towards a given state or along a prescribed path in Hilbert space. This theory must be complemented with a suitable model for describing the dynamics of the quantum system. Here, we are concerned with many electron systems (atoms, molecules, quantum dots, etc.) irradiated with laser pulses. The full solution of the many-electron Schrödinger equation is not feasible in general, and therefore, if we aim for an ab initio description, a suitable choice is the time-dependent density-functional theory (TDDFT). In this Letter, we establish the equations that combine TDDFT with QOCT and demonstrate their numerical feasibility.
量子最优控制理论 (QOCT) 为理论设计驱动场提供了必要的工具，这些驱动场能够将量子系统控制到希尔伯特空间中的给定状态或沿着规定的路径。该理论必须辅以合适的模型来描述量子系统的动力学。在这里，我们关注的是用激光脉冲辐照的多电子系统（原子、分子、量子点等）。多电子薛定谔方程的完全解通常是不可行的，因此，如果我们的目标是从头开始描述，那么一个合适的选择是含时密度泛函理论 (TDDFT)。在这封信中，我们建立了将 TDDFT 与 QOCT 结合起来的方程，并证明了它们的数值可行性。
