Macroscopic limit of time-dependent density-functional theory for adiabatic local approximations of the exchange-correlation kernel
Data(s) |
01/07/2007
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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 | |
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 |