SIESTA-LINRES
Development of DFPT within SIESTA
Blueprint information
- Status:
- Not started
- Approver:
- None
- Priority:
- Undefined
- Drafter:
- Miguel Pruneda
- Direction:
- Needs approval
- Assignee:
- SIESTA-LINRES
- Definition:
- Approved
- Series goal:
- None
- Implementation:
- Unknown
- Milestone target:
- None
- Started by
- Completed by
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Implementation of DFPT within SIESTA. As opposed to initial LINRES project, DFPT will not be a post-processing tool, but will be performed within the siesta run.
-First, standard DFT ground-state calculation with SCF loop in SIESTA, to determined rho0
- Secondly, apply perturbation that correspond to a displacement of a specific atom (the 3 spatial directions are computed on the fly). For each "atomic displacement":
* SCF loop that determines: (1) perturbed Hamiltonian $\delta H$, (2) perturbed density matrix ($\delta\
* From $\delta\rho^{SCF}$" one can compute a whole row of the Dynamical Matrix.
Initially, only perturbation that correspond to atomic displacements. Other perturbations might be considered, but "atomic displacements" are more difficult because they include Pulay-like corrections.