Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects

Abstract

Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the calculations is limited by the available approximations for the exchange-correlation functional. In particular, it is known that the exact exchange-correlation functional has memory-dependence, but in practise adiabatic approximations are used which ignore this. Here we review the development of non-adiabatic functional approximations, their impact on calculations, and challenges in developing practical and accurate memory-dependent functionals for general purposes.

References in corpus (25)

• Charge-Transfer in Time-Dependent Density Functional Theory
• On the "Causality Paradox" of Time-Dependent Density Functional Theory
• Conserving Approximations in Time-Dependent Density Functional Theory
• Time-resolved spectroscopy in time dependent density functional theory: An exact condition
• Real-time electron dynamics with exact-exchange time-dependent density-functional theory
• Linear density response function within the time-dependent exact-exchange approximation
• Non-adiabatic electron dynamics in time-dependent density-functional theory
• Including nonlocality in exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids
• Simple dynamic exchange-correlation kernel of the uniform electron gas
• Violation of the `Zero-Force Theorem' in the time-dependent Krieger-Li-Iafrate approximation
• Time-dependent V-representability on lattice systems
• Adiabatic Approximation of the Correlation Function in the Density-Functional Treatment of Ionization Processes
• Existence, Uniqueness, and Construction of the Density-Potential Mapping in Time-Dependent Density-Functional Theory
• Charge separation in donor-C60 complexes with real-time Green's functions: The importance of nonlocal correlations
• Exact time-dependent exchange-correlation potential in electron scattering processes
• Excitonic effects in time-dependent density-functional theory: An analytically solvable model
• Local Control and v-Representability of Correlated Quantum Dynamics
• On the Mapping of Time-Dependent Densities onto Potentials in Quantum Mechanics
• The Kohn-Sham system in one-matrix functional theory
• Momentum distributions in time-dependent density functional theory: Product phase approximation for non-sequential double ionization in strong laser fields
• Constraint-based Wavevector- and Frequency-dependent Exchange-Correlation Kernel of the Uniform Electron Gas
• Adapting approximate memory potentials for time-dependent density functional theory
• Laser-Controlled Charge Transfer in a Two-Dimensional Organic/Inorganic Optical Coherent Nanojunction
• Density functional theory investigation of antiproton-helium collisions
• Insights From Exact Exchange-Correlation Kernels

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• Origins of electromagnetic radiation from spintronic terahertz emitters: A time-dependent density functional theory plus Jefimenko equations approach
• A Snapshot of Time-Dependent Density-Functional Theory
• Neutral electronic excitations and derivative discontinuities: An extended $N$-centered ensemble density functional theory perspective
• Ensemble density functional theory of ground and excited energy levels
• Deciphering the origin of spin current in spintronic terahertz emitters and its imprint on their electromagnetic radiation via time-dependent density functional theory
• Extended $N$-centered ensemble density functional theory of double electronic excitations
• Freeze-and-release direct optimization method for variational calculations of excited electronic states
• Exact static linear response of excited states from ensemble density functional theory
• Group Conductivity and Nonadiabatic Born Effective Charges of Disordered Metals, Warm Dense Matter, and Hot Dense Plasma
• Efficient Quantum Simulation of Non-Adiabatic Molecular Dynamics with Precise Electronic Structure
• Local-density correlation functional from the force-balance equation
• Ensemble density functional theory of excited states: Exact N-centered formalism and practical opportunities
• Electron charge dynamics and charge separation: A response theory approach