Si Surface - Revision history

Marini: /* 04_ALDA_r_space (yambo -o b -k alda -y hd -V resp) */

2019-10-31T15:59:53Z

04_ALDA_r_space (yambo -o b -k alda -y hd -V resp)

← Older revision		Revision as of 15:59, 31 October 2019
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	]]<span id="04"></span>		]]<span id="04"></span>

	= ~~04_ALDA_r_space~~ (yambo -o b -k alda -y hd -V resp) =		= Adiabatic LDA approximation in real-space (yambo -o b -k alda -y hd -V resp) =

	Again the first attempt to go beyond RPA is to use the TDDFT in the Adiabatic LDA approximation.		Again the first attempt to go beyond RPA is to use the TDDFT in the Adiabatic LDA approximation.

Marini: /* Introduction */

2019-10-31T15:52:56Z

Introduction

← Older revision		Revision as of 15:52, 31 October 2019
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	[[File:Si_Surface_si100_structure.png]]		[[File:Si_Surface_si100_structure.png]]

	''Large blue spheres represent Si atoms; small red spheres are hydrogen atoms used to saturate the dangling bonds. On the bottom the ideally terminated surface.''		''Large blue spheres represent Si atoms; small red spheres are hydrogen atoms used to saturate the dangling bonds. On the bottom the ideally terminated surface.''

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	and the optical properties		and the optical properties

	[[File:Si_Surface_si111.png]]		[[File:Si_Surface_si111.png]]

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	<span id="01"></span>		<span id="01"></span>

	= Initialization (yambo -i -V RL) =		= Initialization (yambo -i -V RL) =

Marini: /* Random-Phase approximation */

2019-10-31T15:52:20Z

Random-Phase approximation

← Older revision		Revision as of 15:52, 31 October 2019
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	%</pre>		%</pre>
	and the corresponding result looks like:		and the corresponding result looks like:

	[[File:Si_Surface_alpha-Si1112x1-LF-QP.png\|478x358px		[[File:Si_Surface_alpha-Si1112x1-LF-QP.png\|478x358px
	]]<span id="04"></span>		]]<span id="04"></span>

	= 04_ALDA_r_space (yambo -o b -k alda -y hd -V resp) =		= 04_ALDA_r_space (yambo -o b -k alda -y hd -V resp) =

Marini: /* References */

2019-10-31T15:51:39Z

References

← Older revision		Revision as of 15:51, 31 October 2019
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	# Repeat the [[#04\|ALDA]], [[#06\|BSE]], and [[#07\|LRC]] calculations for light polarized perpendicular to the Pandey chains.		# Repeat the [[#04\|ALDA]], [[#06\|BSE]], and [[#07\|LRC]] calculations for light polarized perpendicular to the Pandey chains.

	== References ==		= References =

	# K.C. Pandey, Phys. Rev. Lett. '''49''', 223 (1982).		# K.C. Pandey, Phys. Rev. Lett. '''49''', 223 (1982).

Marini: /* Additional Exercises */

2019-10-31T15:51:29Z

Additional Exercises

← Older revision		Revision as of 15:51, 31 October 2019
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	<span id="exercises"></span>		<span id="exercises"></span>

	== Additional Exercises ==		= Additional Exercises =

	# Calculate the polarizability including local fields effects for light polarized perpendicular to the Pandey chains.		# Calculate the polarizability including local fields effects for light polarized perpendicular to the Pandey chains.

Marini: /* [07] A Bethe-Salpeter based Fxc: 07_LRC(yambo -o c -k lrc) */

2019-10-31T15:51:11Z

[07] A Bethe-Salpeter based Fxc: 07_LRC(yambo -o c -k lrc)

← Older revision		Revision as of 15:51, 31 October 2019
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	<span id="07"></span>		<span id="07"></span>

	=~~= [07]~~ A Bethe-Salpeter based F<sub>xc</sub>~~: [[si_surface_07_LRC.php\|07_LRC]]~~(yambo -o c -k lrc) ==		=A Bethe-Salpeter based F<sub>xc</sub>(yambo -o c -k lrc) =

	As in the case of LiF, you can try, also in this surface, a simple Long Range Component model, as introduced in [[#LRC\|Reining]] using the input file ''Inputs/07_LRC'' where		As in the case of LiF, you can try, also in this surface, a simple Long Range Component model, as introduced in [[#LRC\|Reining]] using the input file ''Inputs/07_LRC'' where
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	<span id="exercises"></span>		<span id="exercises"></span>

	== Additional Exercises ==		== Additional Exercises ==

Marini: /* [06] Bethe-Salpeter equation 06_BSE(yambo -o b -k sex -y hd -V qp) */

2019-10-31T15:50:57Z

[06] Bethe-Salpeter equation 06_BSE(yambo -o b -k sex -y hd -V qp)

← Older revision		Revision as of 15:50, 31 October 2019
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	<span id="06"></span>		<span id="06"></span>

	=~~= [06]~~ Bethe-Salpeter equation ~~[[si_surface_06_BSE.php\|06_BSE]]~~(yambo -o b -k sex -y hd -V qp) ==		= Bethe-Salpeter equation (yambo -o b -k sex -y hd -V qp) =

	We are now ready for a BSE calculation, the hope is to obtain now, with the inclusion of the excitonic effects, an optical spectrum (for light polarized along the Pandey chains) which can compare well with the experiments. To see what happens, type:		We are now ready for a BSE calculation, the hope is to obtain now, with the inclusion of the excitonic effects, an optical spectrum (for light polarized along the Pandey chains) which can compare well with the experiments. To see what happens, type:
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	<span id="07"></span>		<span id="07"></span>

	== [07] A Bethe-Salpeter based F<sub>xc</sub>: [[si_surface_07_LRC.php\|07_LRC]](yambo -o c -k lrc) ==		== [07] A Bethe-Salpeter based F<sub>xc</sub>: [[si_surface_07_LRC.php\|07_LRC]](yambo -o c -k lrc) ==

Marini: /* [05] The Statically screened Electron-electron interaction: 05_W(yambo -b) */

2019-10-31T15:50:38Z

[05] The Statically screened Electron-electron interaction: 05_W(yambo -b)

← Older revision		Revision as of 15:50, 31 October 2019
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	]]<span id="05"></span>		]]<span id="05"></span>

	=~~= [05]~~ The Statically screened Electron-electron interaction~~: [[si_surface_05_W.php\|05_W]]~~(yambo -b) ==		=The Statically screened Electron-electron interaction(yambo -b) =

	As we have seen, in other sections of this tutorial, the calculation of the statically screened Electron-electron interaction is required in order to perform a Bethe-Salpeter calculation. To perform this calculation, type:		As we have seen, in other sections of this tutorial, the calculation of the statically screened Electron-electron interaction is required in order to perform a Bethe-Salpeter calculation. To perform this calculation, type:
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	The screened interaction matrix will be written at the end of this run in the database SAVE/ndb.em1s. It is important to underline that, also at this level of the calculation, careful convergence tests in the plane-wave components and the electronic transitions involved in the screened coulomb interaction matrix, should be, in principle, required.		The screened interaction matrix will be written at the end of this run in the database SAVE/ndb.em1s. It is important to underline that, also at this level of the calculation, careful convergence tests in the plane-wave components and the electronic transitions involved in the screened coulomb interaction matrix, should be, in principle, required.
	<span id="06"></span>		<span id="06"></span>

	== [06] Bethe-Salpeter equation [[si_surface_06_BSE.php\|06_BSE]](yambo -o b -k sex -y hd -V qp) ==		== [06] Bethe-Salpeter equation [[si_surface_06_BSE.php\|06_BSE]](yambo -o b -k sex -y hd -V qp) ==

Marini: /* 04_ALDA_r_space (yambo -o b -k alda -y hd -V resp) = */

2019-10-31T15:50:18Z

04_ALDA_r_space (yambo -o b -k alda -y hd -V resp) =

← Older revision		Revision as of 15:50, 31 October 2019
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	[[File:Si_Surface_alpha-Si1112x1-LF-QP.png\|478x358px		[[File:Si_Surface_alpha-Si1112x1-LF-QP.png\|478x358px
	]]<span id="04"></span>		]]<span id="04"></span>
	= 04_ALDA_r_space (yambo -o b -k alda -y hd -V resp) ==		= 04_ALDA_r_space (yambo -o b -k alda -y hd -V resp) =

	Again the first attempt to go beyond RPA is to use the TDDFT in the Adiabatic LDA approximation.		Again the first attempt to go beyond RPA is to use the TDDFT in the Adiabatic LDA approximation.

Marini: /* [04] ALDA: 04_ALDA_r_space(yambo -o b -k alda -y hd -V resp) */

2019-10-31T15:50:06Z

[04] ALDA: 04_ALDA_r_space(yambo -o b -k alda -y hd -V resp)

← Older revision		Revision as of 15:50, 31 October 2019
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	[[File:Si_Surface_alpha-Si1112x1-LF-QP.png\|478x358px		[[File:Si_Surface_alpha-Si1112x1-LF-QP.png\|478x358px
	]]<span id="04"></span>		]]<span id="04"></span>
	=~~= [04] ALDA: [[si_surface_04_alda_r_space.php\|~~04_ALDA_r_space]](yambo -o b -k alda -y hd -V resp) ==		= 04_ALDA_r_space (yambo -o b -k alda -y hd -V resp) ==

	Again the first attempt to go beyond RPA is to use the TDDFT in the Adiabatic LDA approximation.		Again the first attempt to go beyond RPA is to use the TDDFT in the Adiabatic LDA approximation.
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	[[File:Si_Surface_alpha-si111-ALDA.png\|512x384px		[[File:Si_Surface_alpha-si111-ALDA.png\|512x384px
	]]<span id="05"></span>		]]<span id="05"></span>

	== [05] The Statically screened Electron-electron interaction: [[si_surface_05_W.php\|05_W]](yambo -b) ==		== [05] The Statically screened Electron-electron interaction: [[si_surface_05_W.php\|05_W]](yambo -b) ==