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

TitleTDDFT from molecules to solids: The role of long-range interactions
Publication TypePalaiseau Article
Acknowledgements

None

Author Address

Reining, L (Reprint Author), Ecole Polytech, CNRS, CEA, Solides Irradies Lab, F-91128 Palaiseau, France. Ecole Polytech, CNRS, CEA, Solides Irradies Lab, F-91128 Palaiseau, France. Univ Pais Vasco, Fac Ciencias Quim, Dept Fis Mat, Ctr Mixto CSIC UPV EHU, E-48080 Bilbao, Spain. Donostia Int Phys Ctr, E-20018 San Sebastian, Basque Country, Spain.

DOI10.1002/qua.20486
Sottile, F, Bruneval, F, Marinopoulos, A-G, Dash, LK, Botti, S, Olevano, V, Vast, N, Rubio, A, Reining, L
Year of Publication2005
JournalInt. J. of Quantum Chemistry
Volume102
URLhttp://dx.doi.org/10.1002/qua.20486
Keywordspaper
Abstract

Classical 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. (c) 2005 Wiley Periodicals, Inc.

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