Compatibility of spin-orbit and LDA+U features

Registered by Javier Junquera on 2019-05-27

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

Sprints

Whiteboard

(?)

Work Items

This blueprint contains Public information 
Everyone can see this information.

Subscribers

No subscribers.