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Electronic excitations from a perturbative LDA plus GdW approach

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PHYSICAL REVIEW B
卷 82, 期 20, 页码 -

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AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.205127

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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 nonmetallic dielectric screening. They are evaluated as a small perturbation to the density-functional theory (within the local-density approximation) band structure rather than fully calculating the self-energy and evaluating its difference from the exchange-correlation potential. The dielectric screening is described 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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