Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism
No existing density functional correctly describes the properties of water across the entire phase diagram. The authors report a data-driven many-body potential energy function based on density-corrected SCAN functional that quantitatively reproduces the energetics of gas-phase water clusters, and c...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2021-11-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-021-26618-9 |
| _version_ | 1819041106895044608 |
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| author | Saswata Dasgupta Eleftherios Lambros John P. Perdew Francesco Paesani |
| author_facet | Saswata Dasgupta Eleftherios Lambros John P. Perdew Francesco Paesani |
| author_sort | Saswata Dasgupta |
| collection | DOAJ |
| description | No existing density functional correctly describes the properties of water across the entire phase diagram. The authors report a data-driven many-body potential energy function based on density-corrected SCAN functional that quantitatively reproduces the energetics of gas-phase water clusters, and correctly predicts the properties of liquid water. |
| first_indexed | 2024-12-21T09:19:44Z |
| format | Article |
| id | doaj.art-8f6f89275964408183eb0721c9300153 |
| institution | Directory Open Access Journal |
| issn | 2041-1723 |
| language | English |
| last_indexed | 2024-12-21T09:19:44Z |
| publishDate | 2021-11-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Nature Communications |
| spelling | doaj.art-8f6f89275964408183eb0721c93001532022-12-21T19:09:02ZengNature PortfolioNature Communications2041-17232021-11-0112111210.1038/s41467-021-26618-9Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalismSaswata Dasgupta0Eleftherios Lambros1John P. Perdew2Francesco Paesani3Department of Chemistry and Biochemistry, University of California, San DiegoDepartment of Chemistry and Biochemistry, University of California, San DiegoDepartment of Physics, Temple UniversityDepartment of Chemistry and Biochemistry, University of California, San DiegoNo existing density functional correctly describes the properties of water across the entire phase diagram. The authors report a data-driven many-body potential energy function based on density-corrected SCAN functional that quantitatively reproduces the energetics of gas-phase water clusters, and correctly predicts the properties of liquid water.https://doi.org/10.1038/s41467-021-26618-9 |
| spellingShingle | Saswata Dasgupta Eleftherios Lambros John P. Perdew Francesco Paesani Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism Nature Communications |
| title | Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism |
| title_full | Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism |
| title_fullStr | Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism |
| title_full_unstemmed | Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism |
| title_short | Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism |
| title_sort | elevating density functional theory to chemical accuracy for water simulations through a density corrected many body formalism |
| url | https://doi.org/10.1038/s41467-021-26618-9 |
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