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Dresden 2003 – wissenschaftliches Programm

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O: Oberflächenphysik

O 33: Nanostrukturen II

O 33.12: Vortrag

Donnerstag, 27. März 2003, 17:45–18:00, FOE/ORG

Exchange and Correlation Effects in Small Jellium Clusters — •Patrick Rinke1,2, Rex Godby1 und Pablo P.García-González31Department of Physics, University of York — 2now at: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin — 3Departamento de Física de la Materia Condensada, Universidad Autónoma de Madrid

We present ab initio electronic structure calculations for small, spherical jellium clusters or quantum dots in the GW self-energy approach. In particular we analyse the effects of exchange and correlation, which give rise to image effects in these structures.

In recent years, GW (G: Green’s Function, W: Screened Coulomb Potential) has successfully been applied to calculate band structures of bulk materials and surfaces as well as properties of small molecules and clusters. We apply ab initio many-body perturbation theory (MBPT) in the GW approximation to solve the quasiparticle equation, using a space-time approach for the self-energy.

We analyse the structure of the self-energy operator in real-space including its non-locality and frequency dependence. Substantial changes (up to about 1 eV) in the quasiparticle energy spectrum are observed, which arise in part from physical effects inherently absent in other methods such as density-functional theory (DFT), in the usual approximations. The wave functions for unoccupied states near the vacuum level deviate considerably from eigenstates of the DFT system at similar energy.

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