Berlin 2008 – wissenschaftliches Programm

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SYEC: Symposium Exact-exchange and hybrid functionals meet quasiparticle energy calculations

SYEC 2: Exact-exchange and hybrid functionals meet quasiparticle energy calculations II

SYEC 2.5: Vortrag

Donnerstag, 28. Februar 2008, 15:00–15:15, A 053

Exchange-energy functionals for finite two-dimensional systems — •Stefano Pittalis^1,3, Esa Rasanen^1,3, Nicole Helbig^2,3, and E.K.U. Gross^1,3 — ¹Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany — ²Unité de Physico-Chimie et de Physique des*Matériaux, Université Catholique de Louvain, B-1348 Louvain-la-Neuve, Belgium — ³European Theoretical Spectroscopy Facility (ETSF)

Implicit and explicit density functionals for the exchange energy in finite two-dimensional systems are developed following the approach of Becke and Roussel [Phys. Rev. A 39, 3761 (1989)]. Excellent agreement for the exchange-hole potentials and exchange energies is found when compared with the exact-exchange reference data for the two-dimensional uniform electron gas and few-electron quantum dots, respectively. Thereby, this work significantly improves the availability of approximate density functionals for dealing with electrons in quasi-two-dimensional structures, which have various applications in semiconductor nanotechnology.