Macroscopic limit of time-dependent density-functional theory for adiabatic local approximations of the exchange-correlation kernel

Myrta Gruening, Xavier Gonze

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

Time-dependent density-functional theory is a rather accurate and efficient way to compute electronic excitations for finite systems. However, in the macroscopic limit (systems of increasing size), for the usual adiabatic random-phase, local-density, or generalized-gradient approximations, one recovers the Kohn-Sham independent-particle picture, and thus the incorrect band gap. To clarify this trend, we investigate the macroscopic limit of the exchange-correlation kernel in such approximations by means of an algebraical analysis complemented with numerical studies of a one-dimensional tight-binding model. We link the failure to shift the Kohn-Sham spectrum of these approximate kernels to the fact that the corresponding operators in the transition space act only on a finite subspace.

Original languageEnglish
Article number035126
Pages (from-to)-
Number of pages6
JournalPhysical Review B (Condensed Matter)
Volume76
Issue number3
DOIs
Publication statusPublished - Jul 2007

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