LDAU+SOC, taking into account local spin orientation

Registered by Daniel Sanchez-Portal on 2018-07-19

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).

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Drafter:
Daniel Sanchez-Portal
Direction:
Needs approval
Assignee:
Daniel Sanchez-Portal
Definition:
New
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None
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Unknown
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