LSCDM: Difference between revisions
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The selected columns of the density matrix {{TAG|LSCDM}} method works by fitting a unitary matrix <math>U_{mn\mathbf{k}}</math> that transforms from the Bloch states obtained by VASP to a [[Wannier | The selected columns of the density matrix {{TAG|LSCDM}} method works by fitting a unitary matrix <math>U_{mn\mathbf{k}}</math> that transforms from the Bloch states obtained by VASP to a [[Wannier functions| Wannier basis]]. | ||
The SCDM method is implemented as proposed by A. Dale and L. Lin {{cite|dale:mms:2018}}. | The SCDM method is implemented as proposed by A. Dale and L. Lin {{cite|dale:mms:2018}}. | ||
This is done using a [[Wannier_Functions#One-shot_single_value_decomposition (SVD) | one-shot method ]] through a singular-value decomposition (SVD). | This is done using a [[Wannier_Functions#One-shot_single_value_decomposition (SVD) | one-shot method ]] through a singular-value decomposition (SVD). | ||
Revision as of 12:01, 19 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 LSCDM method works by fitting a unitary matrix that transforms from the Bloch states obtained by VASP to a Wannier basis. The SCDM method is implemented as proposed by A. Dale and L. Lin . This is done using a one-shot method through a singular-value decomposition (SVD).
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