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: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2021-11-01
|
| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-021-26618-9 |