Two-photon absorption - Revision history

Attacc: /* Calculations at different field intensities */

2024-12-11T09:33:56Z

Calculations at different field intensities

← Older revision		Revision as of 09:33, 11 December 2024
Line 71:		Line 71:
	Field1_Tstart= 0.000000 fs # [NL Field1] Initial Time		Field1_Tstart= 0.000000 fs # [NL Field1] Initial Time

	the second and third input files (<code>input2.in</code> and <code>input3.in</code>) are equivalent to the first one but with different field intensities: <code>Field1_Int=1.0000E+4</code> and <code>Field1_Int=0.2500E+4</code~~><br~~> <br> Notice that the field intensity provided in the input goes as <math>I \propto E^2</math>		the second and third input files (<code>input2.in</code> and <code>input3.in</code>) are equivalent to the first one but with different field intensities: <code>Field1_Int=1.0000E+4</code> and <code>Field1_Int=0.2500E+4</code><br> Notice that the field intensity provided in the input goes as <math>I \propto E^2</math>

	Then you can run the three simulations with the command:		Then you can run the three simulations with the command:

Attacc: /* Calculations at different field intensities */

2024-12-11T09:33:39Z

Calculations at different field intensities

← Older revision		Revision as of 09:33, 11 December 2024
Line 71:		Line 71:
	Field1_Tstart= 0.000000 fs # [NL Field1] Initial Time		Field1_Tstart= 0.000000 fs # [NL Field1] Initial Time

	the second and third input files (<code>input2.in</code> and <code>input3.in</code>) are equivalent to the first one but with different field intensities: <code>Field1_Int=1.0000E+4</code> and <code>Field1_Int=0.2500E+4</code><br>. Notice that the field intensity provided in the input goes as <math>I \propto E^2</math>		the second and third input files (<code>input2.in</code> and <code>input3.in</code>) are equivalent to the first one but with different field intensities: <code>Field1_Int=1.0000E+4</code> and <code>Field1_Int=0.2500E+4</code><br> <br> Notice that the field intensity provided in the input goes as <math>I \propto E^2</math>

	Then you can run the three simulations with the command:		Then you can run the three simulations with the command:

Attacc: /* Calculations at different field intensities */

2024-12-11T09:33:15Z

Calculations at different field intensities

← Older revision		Revision as of 09:33, 11 December 2024
Line 71:		Line 71:
	Field1_Tstart= 0.000000 fs # [NL Field1] Initial Time		Field1_Tstart= 0.000000 fs # [NL Field1] Initial Time

	the second and third input files (<code>input2.in</code> and <code>input3.in</code>) are equivalent to the first one but with different field intensities: <code>Field1_Int=1.0000E+4</code> and <code>Field1_Int=0.2500E+4</code><br>. Notice that the field intensity provided in the input goes as <math>I \~~prop~~ E^2</math>		the second and third input files (<code>input2.in</code> and <code>input3.in</code>) are equivalent to the first one but with different field intensities: <code>Field1_Int=1.0000E+4</code> and <code>Field1_Int=0.2500E+4</code><br>. Notice that the field intensity provided in the input goes as <math>I \propto E^2</math>

	Then you can run the three simulations with the command:		Then you can run the three simulations with the command:

Attacc: /* Calculations at different field intensities */

2024-12-11T09:32:52Z

Calculations at different field intensities

← Older revision		Revision as of 09:32, 11 December 2024
Line 71:		Line 71:
	Field1_Tstart= 0.000000 fs # [NL Field1] Initial Time		Field1_Tstart= 0.000000 fs # [NL Field1] Initial Time

	the second and third input files (<code>input2.in</code> and <code>input3.in</code>) are equivalent to the first one but with different field intensities: <code>Field1_Int=1.0000E+4</code> and <code>Field1_Int=0.2500E+4</code><br>		the second and third input files (<code>input2.in</code> and <code>input3.in</code>) are equivalent to the first one but with different field intensities: <code>Field1_Int=1.0000E+4</code> and <code>Field1_Int=0.2500E+4</code><br>. Notice that the field intensity provided in the input goes as <math>I \prop E^2</math>

	Then you can run the three simulations with the command:		Then you can run the three simulations with the command:

Attacc: /* Calculations at different field intensities */

2024-12-11T09:32:10Z

Calculations at different field intensities

← Older revision		Revision as of 09:32, 11 December 2024
Line 71:		Line 71:
	Field1_Tstart= 0.000000 fs # [NL Field1] Initial Time		Field1_Tstart= 0.000000 fs # [NL Field1] Initial Time

	the second and third input files (<code>input2.in</code> and <code>input3.in</code>) are equivalent to the first one but with different field intensities: <code>Field1_Int=1.0000E+4</code> and <code>Field1_Int=0.2500E+4</code>/<br>		the second and third input files (<code>input2.in</code> and <code>input3.in</code>) are equivalent to the first one but with different field intensities: <code>Field1_Int=1.0000E+4</code> and <code>Field1_Int=0.2500E+4</code><br>

	Then you can run the three simulations with the command:		Then you can run the three simulations with the command:

Attacc: /* Calculations at different field intensities */

2024-12-11T09:26:59Z

Calculations at different field intensities

← Older revision		Revision as of 09:26, 11 December 2024
Line 43:		Line 43:
	[[File:Extrapolation.png\|center\|350px\| extrapolation]]		[[File:Extrapolation.png\|center\|350px\| extrapolation]]

	for more detail see Ref.<ref name=tpa></ref>. Hereafter the inputs for the real-time simulation. These inputs can be generated using the command <code>~~yambo~~ -u n -V qp</code>. The first input that we will call<code>input1.in</code> reads:		for more detail see Ref.<ref name=tpa></ref>. Hereafter the inputs for the real-time simulation. These inputs can be generated using the command <code>yambo_nl -u n -V qp</code>. The first input that we will call<code>input1.in</code> reads:

	nloptics # [R] Non-linear spectroscopy		nloptics # [R] Non-linear spectroscopy
Line 75:		Line 75:
	Then you can run the three simulations with the command:		Then you can run the three simulations with the command:

	~~yambo~~ -J input1.in -J RUN1		yambo_nl -J input1.in -J RUN1
	~~yambo~~ -J input2.in -J RUN2		yambo_nl -J input2.in -J RUN2
	~~yambo~~ -J input3.in -J RUN3		yambo_nl -J input3.in -J RUN3

	Nota bene: these runs are long, they will take approximativelly 3 hours on a serial machine. In order to speed up them you can decrease <code>NLEnSteps=12</code> <br>		Nota bene: these runs are long, they will take approximativelly 3 hours on a serial machine. In order to speed up them you can decrease <code>NLEnSteps=12</code> <br>

Attacc at 14:25, 18 April 2024

2024-04-18T14:25:09Z

← Older revision		Revision as of 14:25, 18 April 2024
Line 5:		Line 5:

	The tutorial is divided in different steps from the DFT calculation to the final TPA spectrum. For the calculation of the TPA we will use the real-time approach proposed in Ref. <ref name=nl>[https://arxiv.org/abs/1309.4012 Nonlinear optics from an ab initio approach by means of the dynamical Berry phase: Application to second- and third-harmonic generation in semiconductors], C. Attaccalite and M. Grüning, Phys. Rev. B '''88''', 235113(2013)</ref><br>		The tutorial is divided in different steps from the DFT calculation to the final TPA spectrum. For the calculation of the TPA we will use the real-time approach proposed in Ref. <ref name=nl>[https://arxiv.org/abs/1309.4012 Nonlinear optics from an ab initio approach by means of the dynamical Berry phase: Application to second- and third-harmonic generation in semiconductors], C. Attaccalite and M. Grüning, Phys. Rev. B '''88''', 235113(2013)</ref><br>
	We thank [https://github.com/aim137 Ignacio Martin Alliati] for providing the example and ~~script~~ for this tutorial.<br>		We thank [https://github.com/aim137 Ignacio Martin Alliati] for providing the example and scripts for this tutorial.<br>

	== DFT calculations ==		== DFT calculations ==

Attacc at 14:24, 18 April 2024

2024-04-18T14:24:55Z

← Older revision		Revision as of 14:24, 18 April 2024
Line 4:		Line 4:
	In this tutorial we will show how to calculate two-photon absorption(TPA) in bulk silicon, following the approach descried in Ref. <ref name="tpa">[https://amu.hal.science/hal-01755879/document Two-photon absorption in two-dimensional materials: The case of hexagonal boron nitride] Claudio Attaccalite, Myrta Grüning, Hakim Amara, Sylvain Latil, and François Ducastelle Phys. Rev. B '''98''', 165126 (2018) </ref>. <br>In this tutorial we suppose you are already familiar with the non-linear response using the Yambo code. <br> If it is not the case please study the previous tutorials: [[Linear response using Dynamical Berry Phase]] and [[Real time approach to non-linear response (SHG)]].<br>		In this tutorial we will show how to calculate two-photon absorption(TPA) in bulk silicon, following the approach descried in Ref. <ref name="tpa">[https://amu.hal.science/hal-01755879/document Two-photon absorption in two-dimensional materials: The case of hexagonal boron nitride] Claudio Attaccalite, Myrta Grüning, Hakim Amara, Sylvain Latil, and François Ducastelle Phys. Rev. B '''98''', 165126 (2018) </ref>. <br>In this tutorial we suppose you are already familiar with the non-linear response using the Yambo code. <br> If it is not the case please study the previous tutorials: [[Linear response using Dynamical Berry Phase]] and [[Real time approach to non-linear response (SHG)]].<br>

	The tutorial is divided in different steps from the DFT calculation to the final TPA spectrum. For the calculation of the TPA we will use the real-time approach proposed in Ref. <ref name=nl>[https://arxiv.org/abs/1309.4012 Nonlinear optics from an ab initio approach by means of the dynamical Berry phase: Application to second- and third-harmonic generation in semiconductors], C. Attaccalite and M. Grüning, Phys. Rev. B '''88''', 235113(2013)</ref>		The tutorial is divided in different steps from the DFT calculation to the final TPA spectrum. For the calculation of the TPA we will use the real-time approach proposed in Ref. <ref name=nl>[https://arxiv.org/abs/1309.4012 Nonlinear optics from an ab initio approach by means of the dynamical Berry phase: Application to second- and third-harmonic generation in semiconductors], C. Attaccalite and M. Grüning, Phys. Rev. B '''88''', 235113(2013)</ref><br>
			We thank [https://github.com/aim137 Ignacio Martin Alliati] for providing the example and script for this tutorial.<br>

	== DFT calculations ==		== DFT calculations ==

Fulvio: /* Perform Fourier analysis of the polarization */

2024-04-04T14:40:16Z

Perform Fourier analysis of the polarization

← Older revision		Revision as of 14:40, 4 April 2024
Line 87:		Line 87:

	== Perform Fourier analysis of the polarization ==		== Perform Fourier analysis of the polarization ==
	When real-time simulation are terminated, we can use <code>ypp_nl</code> to analyze the real-time polarization ~~<br>~~		When real-time simulation are terminated, we can use <code>ypp_nl</code> to analyze the real-time polarization in a way similar to the tutorial on second harmonic generation ([[Real time approach to non-linear response (SHG)]]).<br>
	in a way similar to the tutorial on second harmonic generation ([[Real time approach to non-linear response (SHG)]]).<br>
	The <code>ypp_fourier.in</code> input, generated with the commanda <code>ypp_nl -u</code>, reads:		The <code>ypp_fourier.in</code> input, generated with the commanda <code>ypp_nl -u</code>, reads:
	nonlinear # [R] Non-linear response analysis		nonlinear # [R] Non-linear response analysis

Fulvio: /* Perform Fourier analysis of the polarization */

2024-04-04T14:39:57Z

Perform Fourier analysis of the polarization

← Older revision		Revision as of 14:39, 4 April 2024
Line 88:		Line 88:
	== Perform Fourier analysis of the polarization ==		== Perform Fourier analysis of the polarization ==
	When real-time simulation are terminated, we can use <code>ypp_nl</code> to analyze the real-time polarization <br>		When real-time simulation are terminated, we can use <code>ypp_nl</code> to analyze the real-time polarization <br>
	in a way similar to the tutorial on second harmonic generation ([[Real time approach to non-linear response (SHG)]]).<br>		in a way similar to the tutorial on second harmonic generation ([[Real time approach to non-linear response (SHG)]]).<br>
	The <code>ypp_fourier.in</code> input, generated with the commanda <code>ypp_nl -u</code>, reads:		The <code>ypp_fourier.in</code> input, generated with the commanda <code>ypp_nl -u</code>, reads:
	nonlinear # [R] Non-linear response analysis		nonlinear # [R] Non-linear response analysis