Machine Learning Accurate Exchange–Correlation Potentials for Reducing Delocalization Error in Density Functional Theory
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society
2025-07-01
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| Series: | JACS Au |
| Online Access: | https://doi.org/10.1021/jacsau.5c00632 |
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| _version_ | 1849224605639639040 |
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| author | Yuan Zhuang Yonghao Gu Beini Zhang Jiang Wu Guanhua Chen |
| author_facet | Yuan Zhuang Yonghao Gu Beini Zhang Jiang Wu Guanhua Chen |
| author_sort | Yuan Zhuang |
| collection | DOAJ |
| format | Article |
| id | doaj-art-9e109bae69504841b6b34598bc39f4dc |
| institution | Kabale University |
| issn | 2691-3704 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | American Chemical Society |
| record_format | Article |
| series | JACS Au |
| spelling | doaj-art-9e109bae69504841b6b34598bc39f4dc2025-08-25T07:32:45ZengAmerican Chemical SocietyJACS Au2691-37042025-07-01584002401010.1021/jacsau.5c00632Machine Learning Accurate Exchange–Correlation Potentials for Reducing Delocalization Error in Density Functional TheoryYuan Zhuang0Yonghao Gu1Beini Zhang2Jiang Wu3Guanhua Chen4Department of Chemistry, The University of Hong Kong, Hong Kong SAR, ChinaHong Kong Quantum AI Lab Limited, Hong Kong SAR, ChinaHong Kong Quantum AI Lab Limited, Hong Kong SAR, ChinaHong Kong Quantum AI Lab Limited, Hong Kong SAR, ChinaDepartment of Chemistry, The University of Hong Kong, Hong Kong SAR, Chinahttps://doi.org/10.1021/jacsau.5c00632 |
| spellingShingle | Yuan Zhuang Yonghao Gu Beini Zhang Jiang Wu Guanhua Chen Machine Learning Accurate Exchange–Correlation Potentials for Reducing Delocalization Error in Density Functional Theory JACS Au |
| title | Machine Learning Accurate Exchange–Correlation Potentials for Reducing Delocalization Error in Density Functional Theory |
| title_full | Machine Learning Accurate Exchange–Correlation Potentials for Reducing Delocalization Error in Density Functional Theory |
| title_fullStr | Machine Learning Accurate Exchange–Correlation Potentials for Reducing Delocalization Error in Density Functional Theory |
| title_full_unstemmed | Machine Learning Accurate Exchange–Correlation Potentials for Reducing Delocalization Error in Density Functional Theory |
| title_short | Machine Learning Accurate Exchange–Correlation Potentials for Reducing Delocalization Error in Density Functional Theory |
| title_sort | machine learning accurate exchange correlation potentials for reducing delocalization error in density functional theory |
| url | https://doi.org/10.1021/jacsau.5c00632 |
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