LSCDM - Revision history

Mani: Update reference

2024-02-07T10:20:18Z

Update reference

← Older revision		Revision as of 10:20, 7 February 2024
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	</math>		</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. ~~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 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

Miranda.henrique at 10:31, 20 July 2022

2022-07-20T10:31:37Z

← Older revision		Revision as of 10:31, 20 July 2022
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	The selected columns of the density matrix (SCDM) method works by fitting a unitary matrix <math>U_{mn\mathbf{k}}</math> that transforms		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>		::<math>
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	== References ==		== References ==
	<references/>		<references/>
	~~----~~

	[[Category:INCAR tag]][[Category:Wannier functions]]		[[Category:INCAR tag]][[Category:Wannier functions]]

Miranda.henrique at 09:59, 20 July 2022

2022-07-20T09:59:04Z

← Older revision		Revision as of 09:59, 20 July 2022
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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 functions\| Wannier basis]].		The selected columns of the density matrix (SCDM) method works by fitting a unitary matrix <math>U_{mn\mathbf{k}}</math> that transforms
	~~The SCDM method is implemented as proposed by A. Dale and L. Lin~~ {{~~cite~~\|~~dale:mms:2018~~}}.		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>.
	This is done using a [[Wannier_Functions#One-shot_single_value_decomposition (SVD) \| one-shot method ]] through a singular-value decomposition ~~(SVD)~~.
			::<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. Dale and L. Lin {{cite\|dale: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

Huebsch at 12:01, 19 July 2022

2022-07-19T12:01:58Z

← Older revision		Revision as of 12:01, 19 July 2022
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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 ~~Functions~~\| Wannier basis]].		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).

Huebsch at 11:52, 19 July 2022

2022-07-19T11:52:58Z

← Older revision		Revision as of 11:52, 19 July 2022
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	----		----

	[[Category:INCAR tag]][[Category:Wannier ~~Functions~~]]		[[Category:INCAR tag]][[Category:Wannier functions]]

Miranda.henrique at 09:38, 19 July 2022

2022-07-19T09:38:12Z

← Older revision		Revision as of 09:38, 19 July 2022
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	{{DEF\|LSCDM\|.FALSE.\|}}		{{DEF\|LSCDM\|.FALSE.\|}}

	Description: {{TAG\|LSCDM}} switches on the selected-columns-of-the-density-matrix (SCDM) method.		Description: {{TAG\|LSCDM}} switches on the selected columns of the density matrix (SCDM) method.

	----		----

			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).

			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
			<math>\mu</math> ({{TAG\|CUTOFF_MU}}) and
			<math>\sigma</math> ({{TAG\|CUTOFF_SIGMA}}).

	== Related tags and articles==		== Related tags and articles==

Karsai: /* References */

2022-04-08T14:41:04Z

References

← Older revision		Revision as of 14:41, 8 April 2022
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	<references/>		<references/>
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR]][[Category:Wannier Functions]]		[[Category:INCAR tag]][[Category:Wannier Functions]]

Huebsch: Huebsch moved page Construction:LSCDM to LSCDM

2022-01-20T13:48:14Z

Huebsch moved page Construction:LSCDM to LSCDM

← Older revision	Revision as of 13:48, 20 January 2022
(No difference)

Huebsch: Created page with "{{TAGDEF|LSCDM|.TRUE. {{!}} .FALSE. }} {{DEF|LSCDM|.FALSE.|}} Description: {{TAG|LSCDM}} switches on the selected-columns-of-the-density-matrix (SCDM) method. ---- The SCD..."

2021-12-15T16:43:25Z

Created page with "{{TAGDEF|LSCDM|.TRUE. {{!}} .FALSE. }} {{DEF|LSCDM|.FALSE.|}} Description: {{TAG|LSCDM}} switches on the selected-columns-of-the-density-matrix (SCDM) method. ---- The SCD..."

New page

{{TAGDEF|LSCDM|.TRUE. {{!}} .FALSE. }}
{{DEF|LSCDM|.FALSE.|}}

Description: {{TAG|LSCDM}} switches on the selected-columns-of-the-density-matrix (SCDM) method.

----

The SCDM method is implemented as proposed by A. Dale and L. Lin {{cite|dale:mms:2018}}.

== Related tags and articles==
{{TAG|CUTOFF_TYPE}},
{{TAG|CUTOFF_MU}},
{{TAG|CUTOFF_SIGMA}}

{{sc|LSCDM|Examples|Examples that use this tag}}

== References ==
<references/>
----
[[The_VASP_Manual|Contents]]

[[Category:INCAR]][[Category:Wannier Functions]]