First-principles calculations of electronic excitations in clusters

TitleFirst-principles calculations of electronic excitations in clusters
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 Roma Tor Vergata, Ist Nazl Fis Mat, Dipartimento Fis, I-00133 Rome, Italy.

Reining, L, Pulci, O, Palummo, M, Onida, G
Year of Publication2000
JournalInt. J. of Quantum Chemistry
Volume77
Keywordsclusters; many-body effects; excitons; self-energy; electronic spectra, paper
Abstract

We discuss an approach to calculate electronic excitations in clusters, which starts from the determination of the ground state within density functional theory and the local density approximation, and subsequently yields electronic spectra from Green's function theory. These methods, which were originally developed and used in extended systems, are shown to work well also in clusters. We discuss the theory and the computational implementation, and illustrate the performance and the physical mechanisms of this approach for the example clusters Na-4, Na-6, and SiH4. (C) 2000 John Wiley & Sons, Inc.

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