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Charge Localization in Acene Crystals from Ab Initio Electronic Structure
[Image: see text] The performance of Koopmans-compliant hybrid functionals in reproducing the electronic structure of organic crystals is tested for a series of acene crystals. The calculated band gaps are found to be consistent with those achieved with the GW method at a fraction of the computation...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10084468/ https://www.ncbi.nlm.nih.gov/pubmed/36994951 http://dx.doi.org/10.1021/acs.jpclett.3c00191 |