Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry
<jats:p> Low-cost, non-empirical corrections to semi-local density functional theory are essential for accurately modeling transition-metal chemistry. Here, we demonstrate the judiciously modified density functional theory (jmDFT) approach with non-empirical U and J parameters obtained directl...
| Main Authors: | , , , , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing
2022
|
| Online Access: | https://hdl.handle.net/1721.1/145491 |