Lowdin-Mattheis transformation to obtain orthonormal wave functions
Registered by
Javier Junquera
A Lowdin-Mattheiss transformation is done in order to obtain orthonormal and localized basis sets.
Then the Hamiltonian can be written in terms of these new basis functions, and serve as input to tight-binding models.
It can be compared with a Wannierization, but we keep the symmetry of the localized basis sets (at the expenses of the maximum localization).
It is based on the information given by J. Íñiguez and T. Yildirim, cond-mat/0407677
Blueprint information
- Status:
- Not started
- Approver:
- None
- Priority:
- Undefined
- Drafter:
- Javier Junquera
- Direction:
- Needs approval
- Assignee:
- Javier Junquera
- Definition:
- Approved
- Series goal:
- None
- Implementation:
- Unknown
- Milestone target:
- None
- Started by
- Completed by
Related branches
Related bugs
Sprints
Whiteboard
(?)