Compatibility of spin-orbit and LDA+U features
Registered by
Javier Junquera
The LDA+U in SIESTA is computed à-la-Dudarev, and it is not compatible with Spin-Orbit. We will implement the Liechtenstein et al. schema [Phys. Rev. B 52, R5467 (1995)] that explicitly includes the U and the J and is rotationally invariant. This new implementation allows the proper computation of the spin-orbit matrix elements following the algorithm proposed by Bousquet and Spaldin [Phys. Rev. B 82, 220402 (2010)].
Blueprint information
- Status:
- Not started
- Approver:
- None
- Priority:
- Undefined
- Drafter:
- Javier Junquera
- Direction:
- Needs approval
- Assignee:
- Javier Junquera
- Definition:
- New
- Series goal:
- None
- Implementation:
-
Unknown
- Milestone target:
- None
- Started by
- Completed by
Whiteboard
(?)
