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

摘要

Quantum Optimal Control Theory (QOCT) provides the necessary tools totheoretically design driving fields capable of controlling a quantum systemtowards a given state or along a prescribed path in Hilbert space. This theorymust be complemented with a suitable model for describing the dynamics of thequantum system. Here, we are concerned with many electron systems (atoms,molecules, quantum dots, etc) irradiated with laser pulses. The full solutionof the many electron Schr{\"{o}}dinger equation is not feasible in general, andtherefore, if we aim to an ab initio description, a suitable choice istime-dependent density-functional theory (TDDFT). In this work, we establishthe equations that combine TDDFT with QOCT, and demonstrate their numericalfeasibility with examples.