LSCDM: Difference between revisions

Revision as of 10:31, 20 July 2022

LSCDM = .TRUE. | .FALSE.

Default: LSCDM

= .FALSE.

Description: LSCDM switches on the selected columns of the density matrix (SCDM) method.

The selected columns of the density matrix (SCDM) method works by fitting a unitary matrix $U_{mn\mathbf{k}}$ that transforms the basis from Bloch states $|\psi_{n\mathbf{k}}\rangle$ obtained by VASP to a Wannier basis $|w_{m\mathbf{R}}\rangle$ .

{\displaystyle |w_{m\mathbf{R}}\rangle = \sum_{n\mathbf{k}} e^{-i\mathbf{k}\cdot\mathbf{R}} U_{mn\mathbf{k}} |\psi_{n\mathbf{k}}\rangle. }

This is done using a one-shot method through a singular-value decomposition as proposed by A. Dale and L. Lin .

In order to obtain a good Wannierization, a certain level of freedom should be given to the localized orbitals to adequately accommodate the Bloch states. This is controlled by the cutoff function specified by the CUTOFF_TYPE tag and related parameters $\mu$ (CUTOFF_MU) and $\sigma$ (CUTOFF_SIGMA).

References

@@ Line 7: / Line 7: @@
 The selected columns of the density matrix (SCDM) method works by fitting a unitary matrix <math>U_{mn\mathbf{k}}</math> that transforms
-from the Bloch states <math>|\psi_{n\mathbf{k}}\rangle</math> obtained by VASP to a [[Wannier functions| Wannier basis]] <math>|w_{m\mathbf{R}}\rangle</math>.
+the basis from Bloch states <math>|\psi_{n\mathbf{k}}\rangle</math> obtained by VASP to a [[Wannier functions| Wannier basis]] <math>|w_{m\mathbf{R}}\rangle</math>.
 ::<math>
@@ Line 32: / Line 32: @@
 == References ==
 <references/>
-----
 [[Category:INCAR tag]][[Category:Wannier functions]]

Revision as of 10:31, 20 July 2022

Related tags and articles

References