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arXiv · 1008.3492

Electronic Excitations from a Perturbative LDA+GdW Approach

Michael Rohlfing
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Abstract

We discuss an efficient approach to excited electronic states within ab-initio many-body perturbation theory (MBPT). Quasiparticle corrections to density-functional theory result from the difference between metallic and non-metallic dielectric screening. They are evaluated as a small perturbation to the DFT-LDA band structure, rather than fully calculating the self energy and evaluating its difference from the exchange-correlation potential. The dielectric screening is desribed by a model, which applies to bulk crystals, as well as, to systems of reduced dimension, like molecules, surfaces, interfaces, and more. The approach also describes electron-hole interaction. The resulting electronic and optical spectra are slightly less accurate but much faster to calculate than a full MBPT calculation. We discuss results for bulk silicon and argon, for the Si(111)-(2x1) surface, the SiH4 molecule, an argon-aluminum interface, and liquid argon.

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Michael Rohlfing. 2010-08-20. Electronic Excitations from a Perturbative LDA+GdW Approach. https://doi.org/10.1103/physrevb.82.205127

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