ODDONLYGW - Revision history

Huebsch at 10:25, 19 July 2022

2022-07-19T10:25:01Z

← Older revision		Revision as of 10:25, 19 July 2022
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	----		----

	[[Category:INCAR tag]][[Category:Many-~~Body Perturbation Theory~~]][[Category:GW]]		[[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:GW]]

Karsai: /* Related Tags and Sections */

2022-04-08T14:52:17Z

Related Tags and Sections

← Older revision		Revision as of 14:52, 8 April 2022
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	<math> \vec{k} = \vec{b}_{1} \frac{n_{1}}{N_{1}} + \vec{b}_{2} \frac{n_{2}}{N_{2}} + \vec{b}_{3} \frac{n_{3}}{N_{3}} ,\qquad n_1=0...,N_1-1 \quad n_2=0...,N_2-1 \quad n_3=0...,N_3-1. </math>		<math> \vec{k} = \vec{b}_{1} \frac{n_{1}}{N_{1}} + \vec{b}_{2} \frac{n_{2}}{N_{2}} + \vec{b}_{3} \frac{n_{3}}{N_{3}} ,\qquad n_1=0...,N_1-1 \quad n_2=0...,N_2-1 \quad n_3=0...,N_3-1. </math>

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|EVENONLYGW}},		{{TAG\|EVENONLYGW}},
	{{TAG\|GW calculations}}		{{TAG\|GW calculations}}
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	----		----

	[[Category:INCAR]][[Category:Many-Body Perturbation Theory]][[Category:GW]]		[[Category:INCAR tag]][[Category:Many-Body Perturbation Theory]][[Category:GW]]

Karsai at 15:01, 11 March 2019

2019-03-11T15:01:27Z

← Older revision		Revision as of 15:01, 11 March 2019
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	{{sc\|ODDONLYGW\|Examples\|Examples that use this tag}}		{{sc\|ODDONLYGW\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR]][[Category:GW]]		[[Category:INCAR]][[Category:Many-Body Perturbation Theory]][[Category:GW]]

Karsai at 11:01, 20 March 2017

2017-03-20T11:01:18Z

← Older revision		Revision as of 11:01, 20 March 2017
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	{{TAG\|EVENONLYGW}},		{{TAG\|EVENONLYGW}},
	{{TAG\|GW calculations}}		{{TAG\|GW calculations}}

			{{sc\|ODDONLYGW\|Examples\|Examples that use this tag}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:GW]]		[[Category:INCAR]][[Category:GW]]

Karsai at 12:28, 17 January 2017

2017-01-17T12:28:47Z

← Older revision		Revision as of 12:28, 17 January 2017
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]]		[[Category:INCAR]][[Category:GW]]

Karsai at 12:27, 17 January 2017

2017-01-17T12:27:55Z

← Older revision		Revision as of 12:27, 17 January 2017
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	{{TAGDEF\|ODDONLYGW\|[logical]}}		{{TAGDEF\|ODDONLYGW\|[logical]\|.FALSE.}}

	Description: {{TAG\|ODDONLYGW}} allows to avoid the inclusion of the <math>\Gamma</math> point in the evaluation of response functions (in {{TAG\|GW calculations}}).		Description: {{TAG\|ODDONLYGW}} allows to avoid the inclusion of the <math>\Gamma</math> point in the evaluation of response functions (in {{TAG\|GW calculations}}).
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	== Related Tags and Sections ==		== Related Tags and Sections ==
	{{TAG\|EVENONLYGW}},		{{TAG\|EVENONLYGW}},
	{{TAG\|GW calculations},		{{TAG\|GW calculations}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]]		[[Category:INCAR]]

Karsai: Created page with "{{TAGDEF|ODDONLYGW|[logical]}} Description: {{TAG|ODDONLYGW}} allows to avoid the inclusion of the $\Gamma$ point in the evaluation of response functions (in {{TAG..."

2017-01-17T12:27:16Z

Created page with "{{TAGDEF|ODDONLYGW|[logical]}} Description: {{TAG|ODDONLYGW}} allows to avoid the inclusion of the <math>\Gamma</math> point in the evaluation of response functions (in {{TAG..."

New page

{{TAGDEF|ODDONLYGW|[logical]}}

Description: {{TAG|ODDONLYGW}} allows to avoid the inclusion of the <math>\Gamma</math> point in the evaluation of response functions (in {{TAG|GW calculations}}).

----

The independent particle polarizability <math>\chi_{{\mathbf{q}}}^0 ({\mathbf{G}}, {\mathbf{G}}', \omega)</math> is given by:

<math>\chi_{{\mathbf{q}}}^0 ({\mathbf{G}}, {\mathbf{G}}', \omega) =
\frac{1}{\Omega} \sum_{n,n',{\mathbf{k}}}2 w_{{\mathbf{k}}} (f_{n'{\mathbf{k}}+{\mathbf{q}}} - f_{n{\mathbf{k}}})
\times \frac{\langle \psi_{n{\mathbf{k}}}| e^{-i ({\mathbf{q}}+{\mathbf{G}}){\mathbf{r}}} | \psi_{n'{\mathbf{k}}+{\mathbf{q}}}\rangle
\langle \psi_{n'{\mathbf{k}}+{\mathbf{q}}}| e^{i ({\mathbf{q}}+{\mathbf{G}}'){\mathbf{r'}}} | \psi_{n{\mathbf{k}}}\rangle}
{ \epsilon_{n'{\mathbf{k}}+{\mathbf{q}}}-\epsilon_{n{\mathbf{k}}} - \omega - i \eta } </math>

If the <math>\Gamma</math> point is included in the summation over <math>\mathbf{k}</math>, convergence is very slow for some materials (e.g. GaAs).

To deal with this problem the flag {{TAG|ODDONLYGW}} has been included.
In the automatic mode, the <math>\mathbf{k}</math>-grid is given by (see Sec. \ref{sec:autok}):

<math> \vec{k} = \vec{b}_{1} \frac{n_{1}}{N_{1}} + \vec{b}_{2} \frac{n_{2}}{N_{2}} + \vec{b}_{3} \frac{n_{3}}{N_{3}} ,\qquad n_1=0...,N_1-1 \quad n_2=0...,N_2-1 \quad n_3=0...,N_3-1. </math>

== Related Tags and Sections ==
{{TAG|EVENONLYGW}},
{{TAG|GW calculations},
----
[[The_VASP_Manual|Contents]]

[[Category:INCAR]]