Macroscopic limit of time-dependent density-functional theory for adiabatic local approximations of the exchange-correlation kernel
(2007) Physical review. B, Condensed matter and materials physics — Vol. 76, n° 3, p. 035126 : 1-6 (2007)
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- 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.
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Citations
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 and materials physics, 76(3), 035126 : 1-6. https://doi.org/10.1103/PhysRevB.76.035126 (Original work published 2007)