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International Journal of Quantum Chemistry
Article . 2005 . Peer-reviewed
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TDDFT from molecules to solids: The role of long‐range interactions

Authors: Sottile, F.; Bruneval, F.; G. Marinopoulos, A.; K. Dash, L.; Botti, Silvana; Olevano, Valério; Vast, N.; +2 Authors

TDDFT from molecules to solids: The role of long‐range interactions

Abstract

AbstractClassical Hartree effects contribute substantially to the success of time‐dependent density functional theory, especially in finite systems. Moreover, exchange‐correlation contributions have an asymptotic Coulomb tail similar to the Hartree term, and turn out to be crucial in describing response properties of solids. In this work, we analyze in detail the role of the long‐range part of the Coulomb potential in the dielectric response of finite and infinite systems, and elucidate its importance in distinguishing between optical and electron energy loss spectra (in the long wavelength limit q → 0). We illustrate numerically and analytically how the imaginary part of the dielectric function and the loss function coincide for finite systems, and how they start to show differences as the distance between objects in an infinite array is decreased (which simulates the formation of a solid). We discuss calculations for the model case of a set of interacting and noninteracting beryllium atoms, as well as for various realistic systems, ranging from molecules to solids, and for complex systems, such as superlattices, nanotubes, nanowires, and nanoclusters. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005

Country
France
Keywords

[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], [PHYS.COND.CM-MS] Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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