Gauge-including projector augmented-wave NMR chemical shift calculations with DFT+U
We adapt the DFT+U method in the gauge-including projector augmented-wave NMR chemical shift calculations within the plane wave pseudopotential implementation. The nonlocal Hubbard correction potential has been reexamined in order to comply with the gauge-including projector augmented-wave transform...
| Main Authors: | , |
|---|---|
| Format: | Journal article |
| Language: | English |
| Published: |
American Physical Society
2017
|