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

Abstract

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 Schr{ö}dinger equation is not feasible in general, and therefore, if we aim to an ab initio description, a suitable choice is time-dependent density-functional theory (TDDFT). In this work, we establish the equations that combine TDDFT with QOCT, and demonstrate their numerical feasibility with examples.

11 pages, 1 figure

References in corpus (6)

• Control of quantum phenomena: Past, present, and future
• Optimal control technique for Many Body Quantum Systems dynamics
• Optimal control of time-dependent targets
• Femtosecond laser pulse shaping for enhanced ionization
• Multielectron effects in high harmonic generation in N2 and benzene: simulation using a non-adiabatic quantum molecular dynamics approach for laser-molecule interactions
• Optimal Control for Open Quantum Systems: Qubits and Quantum Gates

Cited by in corpus (37)

• Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
• Adaptive hybrid optimal quantum control for imprecisely characterized systems
• A brief compendium of time-dependent density-functional theory
• Numerical Methods for the Inverse Problem of Density Functional Theory
• Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set
• Exact time-dependent exchange-correlation potential in electron scattering processes
• Digital quantum simulation of molecular dynamics and control
• Robust and efficient in situ quantum control
• Searching for quantum optimal controls in the presence of singular critical points
• Machine Learning Exchange-Correlation Potential in Time Dependent Density Functional Theory
• Optimal control of strong-field ionization with time-dependent density-functional theory
• Optimization Schemes for Selective Molecular Cleavage with Tailored Ultrashort Laser Pulses
• Searching for quantum optimal controls under severe constraints
• Quantum optimal control of photoelectron spectra and angular distributions
• Tailored pump-probe transient spectroscopy with time-dependent density-functional theory: controlling absorption spectra
• Optimal Control of Quantum Measurement
• A theoretical investigation of time-dependent Kohn-Sham equations
• Maximizing Hole Coherence in Ultrafast Photoionization of Argon with SPA-Optimization
• Optimal control theory for quantum-classical systems: Ehrenfest Molecular Dynamics based on time-dependent density-functional theory
• Quantum Optimal Control Theory in the Linear Response Formalism
• Squeezing of mechanical motion via qubit-assisted control
• Non-adiabatic many-atom quantum state control in few-well systems
• Investigation of optimal control problems governed by a time-dependent Kohn-Sham model
• Searching for an optimal control in the presence of saddles on the quantum mechanical observable landscape
• Compensating for non-linear distortions in controlled quantum systems
• Sequential optical response suppression for chemical mixture characterization
• Laser pulses for coherent xuv Raman excitation
• Dissipative Quantum Dynamics and Optimal Control using Iterative Time Ordering: An Application to Superconducting Qubits
• Optimal control theory for quantum electrodynamics: an initial state problem
• Bayesian-based hybrid method for rapid optimization of NV center sensors
• Optimal control with non-adiabatic Molecular Dynamics: application to the Coulomb explosion of Sodium clusters
• Optimal Control of Spin Qudits Subject to Decoherence Using Amplitude-and-Frequency-Constrained Pulses
• Dynamics of observables and exactly solvable quantum problems: Using time-dependent density functional theory to control quantum systems
• Quantum control without quantum states
• Influence of Random Telegraph Noise on Quantum Bit Gate Operation
• Nonadiabatic time-dependent density-functional theory at the cost of adiabatic local density approximation
• Determination of electron-hole correlation length in CdSe quantum dots using explicitly correlated two-particle cumulant