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Accurate Absolute and Relative Core-Level Binding Energies from GW

[Image: see text] We present an accurate approach to compute X-ray photoelectron spectra based on the GW Green’s function method that overcomes the shortcomings of common density functional theory approaches. GW has become a popular tool to compute valence excitations for a wide range of materials....

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Bibliografiske detaljer
Udgivet i:J Phys Chem Lett
Main Authors: Golze, Dorothea, Keller, Levi, Rinke, Patrick
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2020
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7735733/
https://ncbi.nlm.nih.gov/pubmed/32043890
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.9b03423
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