Exchange-correlation kernels for excited states in solids

Abstract

The performance of several common approximations for the exchange-correlation kernel within time-dependent density-functional theory is tested for elementary excitations in the homogeneous electron gas. Although the adiabatic local-density approximation gives a reasonably good account of the plasmon dispersion, systematic errors are pointed out and traced to the neglect of the wavevector dependence. Kernels optimized for atoms are found to perform poorly in extended systems due to an incorrect behavior in the long-wavelength limit, leading to quantitative deviations that significantly exceed the experimental error bars for the plasmon dispersion in the alkali metals.

7 pages including 5 figures, RevTeX

References in corpus (4)

• The GW method
• Analytical expressions for the local-field factor G(q) and the exchange-correlation kernel K_{xc}(r) of the homogeneous electron gas
• Plasmonic excitations in noble metals: The case of Ag
• Plasmon Lifetime in K: A Case Study of Correlated Electrons in Solids Amenable to Ab Initio Theory

Cited by in corpus (6)

• A brief compendium of time-dependent density-functional theory
• Pair distribution function of the spin-polarized electron gas: A first-principles analytic model for all uniform densities
• Accurate ground state- and quasiparticle energies: beyond the RPA and GW methods with adiabatic exchange-correlation kernels
• Constraint-based Wavevector- and Frequency-dependent Exchange-Correlation Kernel of the Uniform Electron Gas
• Many-body Diagrammatic Expansion for the Exchange-Correlation Kernel in Time-Dependent Density Functional Theory
• Understanding plasmon dispersion in nearly-free-electron metals: the relevance of exact constraints for novel exchange-correlation kernels within time-dependent density functional theory