Electronic structure at coarse-grained resolutions from supervised machine learning

Computational studies aimed at understanding conformationally dependent electronic structure in soft materials require a combination of classical and quantum-mechanical simulations, for which the sampling of conformational space can be particularly demanding. Coarse-grained (CG) models provide a mea...

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Detalles Bibliográficos
Autores principales: Jackson, Nicholas E., Bowen, Alec S., Antony, Lucas W., Webb, Michael A., Vishwanath, Venkatram, de Pablo, Juan J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Association for the Advancement of Science 2019
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6430626/
https://www.ncbi.nlm.nih.gov/pubmed/30915396
http://dx.doi.org/10.1126/sciadv.aav1190

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6430626/
https://www.ncbi.nlm.nih.gov/pubmed/30915396
http://dx.doi.org/10.1126/sciadv.aav1190

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