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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2021
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| Materias: | |
| 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 |