Controlling the Dynamics of Many-Electron Systems from First Principles: A Combination of Optimal Control and Time-Dependent Density-Functional Theory
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 Schrodinger 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.