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Pure non-local machine-learned density functional theory for electron correlation

Authors :
Johannes T. Margraf
Karsten Reuter
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

Subjects :
Science

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