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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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| Pubblicato in: | Inorg Chem |
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| Autori principali: | , , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
American Chemical Society
2019
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| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6750750/ https://ncbi.nlm.nih.gov/pubmed/31240911 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.inorgchem.9b00994 |
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