First-principles calculations of electronic excitations in clusters
|Title||First-principles calculations of electronic excitations in clusters|
|Publication Type||Palaiseau Article|
|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 Publication||2000|
|Journal||Int. J. of Quantum Chemistry|
|Keywords||clusters; many-body effects; excitons; self-energy; electronic spectra, paper|
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.