LDAU+SOC, taking into account local spin orientation
Registered by
Daniel Sanchez-Portal
LDA+U as implemented now does not work properly with SOC. Besides more sophisticated corrections which might be needed (??, I ignore this at the moment), there is an obvious problem related with the formulation of LDA+U implemented at the moment. This formulation only uses "up" and "down" spin populations with respect to an arbitrary quantization axis (z-axis) and ignores local spin orientation. This can be corrected very easily by a local rotation, pretty much as it is done before computing LDA xc energy and potential (that requires the input of the density and local magnetization).
Blueprint information
- Status:
- Not started
- Approver:
- None
- Priority:
- Undefined
- Drafter:
- Daniel Sanchez-Portal
- Direction:
- Needs approval
- Assignee:
- Daniel Sanchez-Portal
- Definition:
- New
- Series goal:
- None
- Implementation:
- Unknown
- Milestone target:
- None
- Started by
- Completed by
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