Exchange and Correlation Kernels at the Resonance Frequency -- Implications for Excitation Energies in Density-Functional Theory

Abstract

Specific matrix elements of exchange and correlation kernels in time-dependent density-functional theory are computed. The knowledge of these matrix elements not only constraints approximate time-dependent functionals, but also allows to link different practical approaches to excited states, either based on density-functional theory, or on many-body perturbation theory, despite the approximations that have been performed to derive them.

Submitted to Phys. Rev. Lett. (February 4, 1999). Other related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.html

Cited by in corpus (20)

• Progress in Time-Dependent Density-Functional Theory
• Excitonic effects in solids described by time-dependent density functional theory
• Excitations in time-dependent density-functional theory
• Dynamical corrections to the DFT-LDA electron conductance in nanoscale systems
• Charge-Transfer in Time-Dependent Density Functional Theory
• Excitonic optical spectrum of semiconductors obtained by time-dependent density-functional theory with the exact-exchange kernel
• A brief compendium of time-dependent density-functional theory
• Assessment of Dressed Time-Dependent Density-Functional Theory for the Low-Lying Valence States of 28 Organic Chromophores
• Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density functional theory
• Exact Kohn-Sham exchange kernel for insulators and its long-wavelength behavior
• Many-body diagrammatic expansion in a Kohn-Sham basis: implications for Time-Dependent Density Functional Theory of excited states
• Direct calculation of exciton binding energies with time-dependent density-functional theory
• Can ensemble density functional theory yield accurate double excitations?
• A Density Functional Extension to Excited State Mean-Field Theory
• A minimal model for excitons within time-dependent density-functional theory
• A discontinuous functional for linear response time-dependent density functional theory: the exact-exchange kernel and approximate forms
• Davydov-Type Excitonic Effects on the Absorption Spectra of Parallel-Stacked and Herringbone Aggregates of Pentacene: Time-Dependent Density-Functional Theory and Time-Dependent Density-Functional Tight Binding
• Time-Dependent Density Functional Theory of Open Quantum Systems in the Linear-Response Regime
• Accurate Total Energies from the Adiabatic-Connection Fluctuation-Dissipation Theorem
• The Role of Exact Conditions in TDDFT