Third Harmonic Generation (THG) - Revision history

Attacc: /* Third Harmonic Generation in bulk Silicon */

2024-05-05T10:13:03Z

Third Harmonic Generation in bulk Silicon

← Older revision		Revision as of 10:13, 5 May 2024
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	In this tutorial we will calculate third harmonic generation (THG) in bulk Silicon.		In this tutorial we will calculate third harmonic generation (THG) in bulk Silicon.
	[[File:Thg silicon.jpg\|~~right~~\| ~~100px~~]]		[[File:Thg silicon.jpg\|center\| 150px]]

	<br>Calculation of third harmonic generation proceeds in similar way to the SHG calculations. <br>DFT input can be found here ([http://www.attaccalite.com/lumen/tutorials/silicon_dft.tgz abinit] or [http://www.attaccalite.com/lumen/tutorials/silicon_qe.tgz QuantumEspresso]). <br> We import the wave-functions as explained in the [[Real time approach to non-linear response]], then perform the setup using only 1000 plane waves. <br>		<br>Calculation of third harmonic generation proceeds in similar way to the SHG calculations. <br>DFT input can be found here ([http://www.attaccalite.com/lumen/tutorials/silicon_dft.tgz abinit] or [http://www.attaccalite.com/lumen/tutorials/silicon_qe.tgz QuantumEspresso]). <br> We import the wave-functions as explained in the [[Real time approach to non-linear response]], then perform the setup using only 1000 plane waves. <br>

Attacc: /* Third Harmonic Generation in bulk Silicon */

2024-05-05T10:12:47Z

Third Harmonic Generation in bulk Silicon

← Older revision		Revision as of 10:12, 5 May 2024
Line 2:		Line 2:

	In this tutorial we will calculate third harmonic generation (THG) in bulk Silicon.		In this tutorial we will calculate third harmonic generation (THG) in bulk Silicon.
	[[File:Thg silicon.jpg\|right\| ~~150px~~]]		[[File:Thg silicon.jpg\|right\| 100px]]

	<br>Calculation of third harmonic generation proceeds in similar way to the SHG calculations. <br>DFT input can be found here ([http://www.attaccalite.com/lumen/tutorials/silicon_dft.tgz abinit] or [http://www.attaccalite.com/lumen/tutorials/silicon_qe.tgz QuantumEspresso]). <br> We import the wave-functions as explained in the [[Real time approach to non-linear response]], then perform the setup using only 1000 plane waves. <br>		<br>Calculation of third harmonic generation proceeds in similar way to the SHG calculations. <br>DFT input can be found here ([http://www.attaccalite.com/lumen/tutorials/silicon_dft.tgz abinit] or [http://www.attaccalite.com/lumen/tutorials/silicon_qe.tgz QuantumEspresso]). <br> We import the wave-functions as explained in the [[Real time approach to non-linear response]], then perform the setup using only 1000 plane waves. <br>

Attacc: /* Third Harmonic Generation in bulk Silicon */

2024-05-05T10:12:33Z

Third Harmonic Generation in bulk Silicon

← Older revision		Revision as of 10:12, 5 May 2024
Line 2:		Line 2:

	In this tutorial we will calculate third harmonic generation (THG) in bulk Silicon.		In this tutorial we will calculate third harmonic generation (THG) in bulk Silicon.
	[[File:Thg silicon.jpg\|~~center~~\| 150px]]		[[File:Thg silicon.jpg\|right\| 150px]]

	<br>Calculation of third harmonic generation proceeds in similar way to the SHG calculations. <br>DFT input can be found here ([http://www.attaccalite.com/lumen/tutorials/silicon_dft.tgz abinit] or [http://www.attaccalite.com/lumen/tutorials/silicon_qe.tgz QuantumEspresso]). <br> We import the wave-functions as explained in the [[Real time approach to non-linear response]], then perform the setup using only 1000 plane waves. <br>		<br>Calculation of third harmonic generation proceeds in similar way to the SHG calculations. <br>DFT input can be found here ([http://www.attaccalite.com/lumen/tutorials/silicon_dft.tgz abinit] or [http://www.attaccalite.com/lumen/tutorials/silicon_qe.tgz QuantumEspresso]). <br> We import the wave-functions as explained in the [[Real time approach to non-linear response]], then perform the setup using only 1000 plane waves. <br>

Attacc: /* Removing symmetries */

2024-01-18T13:14:20Z

Removing symmetries

← Older revision		Revision as of 13:14, 18 January 2024
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	==Removing symmetries==		==Removing symmetries==
	We are interested in the <math> \chi^{(3)}_{1111} </math> therefore we consider an external field in direction [1, 0, 0] (equivalent to [x,0,0]).<br />		We are interested in the <math> \chi^{(3)}_{1111} </math> therefore we consider an external field in direction [1, 0, 0] (equivalent to [x,0,0]).<br />
	We remove all the symmetries not compatible with the external field plus the time-reversal symmetry by doing <code>ypp -y</code>:<br />		We remove all the symmetries not compatible with the external field plus the time-reversal symmetry by doing <code>ypp_nl (or ypp) -y</code>:<br />
	<br>		<br>
	fixsyms # [R] Reduce Symmetries		fixsyms # [R] Reduce Symmetries

Attacc: /* How to choose the external field direction for the different X3 */

2023-10-20T11:53:02Z

How to choose the external field direction for the different X3

← Older revision		Revision as of 11:53, 20 October 2023
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	where the *** are the direction of the incoming field, see above.		where the *** are the direction of the incoming field, see above.

	~~For~~ an external field in Yambo in the direction		Instead for an external field in Yambo in the direction
	%Field1_Dir		%Field1_Dir
	1.000000 \| 1.000000 \| 1.000000 \| # [NL ExtF] Versor .		1.000000 \| 1.000000 \| 1.000000 \| # [NL ExtF] Versor .
	%		%

	you can get in output in the <code>o.YPP-X_probe_order_3</code> file:		you can get in output in the <code>o.YPP-X_probe_order_3</code> file the components:

	the 2nd and 3rd columns are the imaginary and real part of X<sup>3</sup><sub>xxyz</sub>		the 2nd and 3rd columns are the imaginary and real part of X<sup>3</sup><sub>xxyz</sub>

Attacc: /* How to choose the external field direction for the different X3 */

2023-10-20T11:51:59Z

How to choose the external field direction for the different X3

← Older revision		Revision as of 11:51, 20 October 2023
Line 118:		Line 118:

	where the *** are the direction of the incoming field, see above.		where the *** are the direction of the incoming field, see above.

			For an external field in Yambo in the direction
			%Field1_Dir
			1.000000 \| 1.000000 \| 1.000000 \| # [NL ExtF] Versor .
			%

			you can get in output in the <code>o.YPP-X_probe_order_3</code> file:

			the 2nd and 3rd columns are the imaginary and real part of X<sup>3</sup><sub>xxyz</sub>
			the 4th and 5th columns are the imaginary and real part of X<sup>3</sup><sub>yxyz</sub>
			the 6th and 7th columns are the imaginary and real part of X<sup>3</sup><sub>zxyz</sub>



	Other terms of the X<sup>3</sup> tensor can be obtained combining the different columns of the <code>o.YPP-X_probe_order_3</code> file and using external fields along linear combination of the Cartesian axes.		Other terms of the X<sup>3</sup> tensor can be obtained combining the different columns of the <code>o.YPP-X_probe_order_3</code> file and using external fields along linear combination of the Cartesian axes.

Attacc: /* Analysis of the results with YamboPy */

2023-10-19T14:28:37Z

Analysis of the results with YamboPy

← Older revision		Revision as of 14:28, 19 October 2023
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	==Analysis of the results with YamboPy==		==Analysis of the results with YamboPy==
			'''This part works only with Yambo 5.3 or the last version available on Github:''' [https://github.com/yambo-code/yambo https://github.com/yambo-code/yambo]
			<br>
			<br>

	The previous analysis can be performed using <code>YamboPy</code>, see these other tutorials for more details ([[Real time approach to non-linear response#Analysis of the results using YamboPy]])		The previous analysis can be performed using <code>YamboPy</code>, see these other tutorials for more details ([[Real time approach to non-linear response#Analysis of the results using YamboPy]])
	From the folder of the calculations in python you use the script:		From the folder of the calculations in python you use the script:

Attacc: /* How to choose the external field direction for the different X3 */

2023-10-19T12:20:58Z

How to choose the external field direction for the different X3

← Older revision		Revision as of 12:20, 19 October 2023
Line 115:		Line 115:
	where the *** are the direction of the incoming field, see above.		where the *** are the direction of the incoming field, see above.

	Other terms of the X<sup>3</sup> tensor can be obtained combining the different columns of the <code>o.YPP-X_probe_order_3</code> file		Other terms of the X<sup>3</sup> tensor can be obtained combining the different columns of the <code>o.YPP-X_probe_order_3</code> file and using external fields along linear combination of the Cartesian axes.
	and using external fields along linear combination of the Cartesian axes.

	'''Nota bene:''' if you change the direction of the external field you have to remove the corresponding symmetries as explained in the tutorial		'''Nota bene:''' if you change the direction of the external field you have to remove the corresponding symmetries as explained in the tutorial
	on [[Prerequisites for Real Time propagation with Yambo#Reduce symmetries real-time linear response tutorial]].		on [[Prerequisites for Real Time propagation with Yambo#Reduce symmetries real-time linear response tutorial]].

Attacc: /* How to choose the external field direction for the different X3 */

2023-10-19T12:20:45Z

How to choose the external field direction for the different X3

← Older revision		Revision as of 12:20, 19 October 2023
Line 115:		Line 115:
	where the *** are the direction of the incoming field, see above.		where the *** are the direction of the incoming field, see above.

	Other terms of the ~~full~~ X<sup>3</sup> can be obtained combining the different ~~column~~ and using external fields along linear combination of the Cartesian axes.		Other terms of the X<sup>3</sup> tensor can be obtained combining the different columns of the <code>o.YPP-X_probe_order_3</code> file
			and using external fields along linear combination of the Cartesian axes.

	'''Nota bene:''' if you change the direction of the external field you have to remove the corresponding symmetries as explained in the tutorial		'''Nota bene:''' if you change the direction of the external field you have to remove the corresponding symmetries as explained in the tutorial
	on [[Prerequisites for Real Time propagation with Yambo#Reduce symmetries real-time linear response tutorial]].		on [[Prerequisites for Real Time propagation with Yambo#Reduce symmetries real-time linear response tutorial]].

Attacc: /* How to choose the external field direction for the different X3 */

2023-10-19T12:20:03Z

How to choose the external field direction for the different X3

← Older revision		Revision as of 12:20, 19 October 2023
Line 115:		Line 115:
	where the *** are the direction of the incoming field, see above.		where the *** are the direction of the incoming field, see above.

			Other terms of the full X<sup>3</sup> can be obtained combining the different column and using external fields along linear combination of the Cartesian axes.

	'''Nota bene:''' if you change the direction of the external field you have to remove the corresponding symmetries as explained in the tutorial		'''Nota bene:''' if you change the direction of the external field you have to remove the corresponding symmetries as explained in the tutorial
	on [[Prerequisites for Real Time propagation with Yambo#Reduce symmetries real-time linear response tutorial]].		on [[Prerequisites for Real Time propagation with Yambo#Reduce symmetries real-time linear response tutorial]].