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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2019
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| 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 |