LSCDM: Difference between revisions
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The selected columns of the density matrix | The selected columns of the density matrix (SCDM) method works by fitting a unitary matrix <math>U_{mn\mathbf{k}}</math> that transforms | ||
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>. | |||
This is done using a [[Wannier_Functions#One-shot_single_value_decomposition (SVD) | one-shot method ]] through a singular-value decomposition | |||
::<math> | |||
|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. | |||
</math> | |||
This is done using a [[Wannier_Functions#One-shot_single_value_decomposition (SVD) | one-shot method ]] through a singular-value decomposition as proposed by A. Damle and L. Lin {{cite|damle:mms:2018}}. | |||
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 {{TAG|CUTOFF_TYPE}} tag and related parameters | 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 {{TAG|CUTOFF_TYPE}} tag and related parameters | ||
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== References == | == References == | ||
<references/> | <references/> | ||
[[Category:INCAR tag]][[Category:Wannier functions]] | [[Category:INCAR tag]][[Category:Wannier functions]] | ||
Latest revision as of 10:20, 7 February 2024
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 that transforms the basis from Bloch states obtained by VASP to a Wannier basis .
This is done using a one-shot method through a singular-value decomposition as proposed by A. Damle and L. Lin [1].
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 (CUTOFF_MU) and (CUTOFF_SIGMA).
Related tags and articles
CUTOFF_TYPE, CUTOFF_MU, CUTOFF_SIGMA