SIESTA-LINRES

Registered by Miguel Pruneda on 2016-05-27

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

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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 ($\delta\rho_{\mu,\nu}$ solving the Sternheimer-equation.
   * 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.

(?)

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