Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism

Density functional theory (DFT) has been extensively used to model the properties of water. Albeit maintaining a good balance between accuracy and efficiency, no density functional has so far achieved the degree of accuracy necessary to correctly predict the properties of water across the entire pha...

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Detalles Bibliográficos
Autores principales: Dasgupta, Saswata, Lambros, Eleftherios, Perdew, John P., Paesani, Francesco
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8569147/
https://www.ncbi.nlm.nih.gov/pubmed/34737311
http://dx.doi.org/10.1038/s41467-021-26618-9

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8569147/
https://www.ncbi.nlm.nih.gov/pubmed/34737311
http://dx.doi.org/10.1038/s41467-021-26618-9

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