Bootstrap approximation for the exchange-correlation kernel of time-dependent density-functional theory

S. Sharma*, J. K. Dewhurst, A. Sanna, E. K.U. Gross

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

176 Scopus citations

Abstract

A new parameter-free approximation for the exchange-correlation kernel fxc of time-dependent density-functional theory is proposed. This kernel is expressed as an algorithm in which the exact Dyson equation for the response, as well as an approximate expression for fxc in terms of the dielectric function, are solved together self-consistently, leading to a simple parameter-free kernel. We apply this to the calculation of optical spectra for various small band gap (Ge, Si, GaAs, AlN, TiO2, SiC), large band gap (C, LiF, Ar, Ne), and magnetic (NiO) insulators. The calculated spectra are in very good agreement with the experiment for this diverse set of materials, highlighting the universal applicability of the new kernel.

Original languageAmerican English
Article number186401
JournalPhysical Review Letters
Volume107
Issue number18
DOIs
StatePublished - 25 Oct 2011
Externally publishedYes

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