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.

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Cited by in corpus (13)

• 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