Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory

[Image: see text] In this work, we present a detailed comparison between wave-function-based and particle/hole techniques for the prediction of band gap energies of semiconductors. We focus on the comparison of the back-transformed Pair Natural Orbital Similarity Transformed Equation of Motion Coupl...

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Detalles Bibliográficos
Autores principales: Dittmer, Anneke, Izsák, Róbert, Neese, Frank, Maganas, Dimitrios
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6750750/
https://www.ncbi.nlm.nih.gov/pubmed/31240911
http://dx.doi.org/10.1021/acs.inorgchem.9b00994

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6750750/
https://www.ncbi.nlm.nih.gov/pubmed/31240911
http://dx.doi.org/10.1021/acs.inorgchem.9b00994

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