Abstract
Single-particle excitations cannot be described by non-interacting particles with infinite lifetime. Rather, due to interactions with other particles they are ‘dressed’ as expressed by their self-energy. In contrast to the solutions of the Hartree-Fock and Kohn-Sham equations, the Dyson equation leads to quasiparticles. The dynamics of the screening reaction, i.e., the frequency-dependent correlation contribution to the self-energy, is responsible for spectral functions which differ from a Dirac \(\delta \)-function at a certain energy. Rather, a Lorentzian-broadened peak at a shifted energy with reduced spectral weight may occur. It represents a quasiparticle with finite lifetime. The rest of the spectral weight appears in incoherent spectral contributions at other energies. The description of quasiparticles requires a self-consistent procedure since the self-energy and the screening/vertex functions appearing therein depend on the unknown Green function. If one is mainly interested in the energy position and spectral weight of the main quasiparticle peak, the standard approach is based on the GW approximation and a starting electronic structure derived from a (generalized) Kohn-Sham equation. We demonstrate that this procedure leads to single-particle excitation energies in good agreement with measured values. This holds especially for the opening of the fundamental gap of non-metals.
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Bechstedt, F. (2015). Self-energy. In: Many-Body Approach to Electronic Excitations. Springer Series in Solid-State Sciences, vol 181. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-662-44593-8_14
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DOI: https://doi.org/10.1007/978-3-662-44593-8_14
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