Extending density functional theory with near chemical accuracy beyond pure water
DFT simulations may be inaccurate in modeling aqueous systems, with results depending on the choice of the exchange-correlation functional. Here, the authors present an integrative method called HF-r2SCAN-DC4 that provides near chemical accuracy in electronic structure information not only for pure...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-02-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-023-36094-y |