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First-principles calculations of electronic excitations in clusters

✍ Scribed by Lucia Reining; Olivia Pulci; Maurizia Palummo; Giovanni Onida

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 207 KB
Volume: 77
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(2000)77:6<951::aid-qua3>3.0.co;2-e

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✦ Synopsis

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 SiH 4 .

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