Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene

[Image: see text] Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency phonons count. For all these quantities one...

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Detalles Bibliográficos
Autores principales: Kamencek, Tomas, Wieser, Sandro, Kojima, Hirotaka, Bedoya-Martínez, Natalia, Dürholt, Johannes P., Schmid, Rochus, Zojer, Egbert
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7205391/
https://www.ncbi.nlm.nih.gov/pubmed/32155063
http://dx.doi.org/10.1021/acs.jctc.0c00119

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7205391/
https://www.ncbi.nlm.nih.gov/pubmed/32155063
http://dx.doi.org/10.1021/acs.jctc.0c00119

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