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Pure non-local machine-learned density functional theory for electron correlation
- Source :
- Nature Communications, Vol 12, Iss 1, Pp 1-7 (2021)
- Publication Year :
- 2021
- Publisher :
- Nature Portfolio, 2021.
-
Abstract
- Semilocal density functionals, while computationally efficient, do not account for non-local correlation. Here, the authors propose a machine-learning approach to DFT that leads to non-local and transferable functionals applicable to non-covalent, ionic and covalent interactions across system of different sizes.
- Subjects :
- Science
Subjects
Details
- Language :
- English
- ISSN :
- 20411723
- Volume :
- 12
- Issue :
- 1
- Database :
- Directory of Open Access Journals
- Journal :
- Nature Communications
- Publication Type :
- Academic Journal
- Accession number :
- edsdoj.bc59ecbfc9544beb4d600f57d73e09e
- Document Type :
- article
- Full Text :
- https://doi.org/10.1038/s41467-020-20471-y