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


Autoria(s): Gruening, Myrta; Gonze, Xavier
Data(s)

01/07/2007

Resumo

<p>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.</p>

Identificador

http://pure.qub.ac.uk/portal/en/publications/macroscopic-limit-of-timedependent-densityfunctional-theory-for-adiabatic-local-approximations-of-the-exchangecorrelation-kernel(fad77a80-053f-4c06-8318-d56d7ab04624).html

http://dx.doi.org/10.1103/PhysRevB.76.035126

Idioma(s)

eng

Direitos

info:eu-repo/semantics/restrictedAccess

Fonte

Gruening , M & Gonze , X 2007 , ' Macroscopic limit of time-dependent density-functional theory for adiabatic local approximations of the exchange-correlation kernel ' Physical Review B (Condensed Matter) , vol 76 , no. 3 , 035126 , pp. - . DOI: 10.1103/PhysRevB.76.035126

Tipo

article