Shift current - Revision history

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2025-10-27T18:38:45Z

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← Older revision		Revision as of 18:38, 27 October 2025
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	~~[[File:Shift current.png\|right\|200px \| Shift_current]]~~
	~~== Introduction ==~~
	~~In this tutorial we will show how to calculate Shift Current in bulk materials.<br>~~
	~~We suppose you are already familiar with the non-linear response using the Yambo code.~~
	~~If it is not the case please study the previous tutorials: <br>[[Linear response using Dynamical Berry Phase]] and [[Real time approach to non-linear response (SHG)]].<br>~~
	~~This theoretical implementation of this tutorial is described in the paper <ref name="yuncheng"></ref> , please cite it if you use it.<br>~~
	~~The tutorial was created with the help of [https://www.linkedin.com/in/yuncheng-mao-8aba6279/ Yuncheng Mao].~~

	~~== Setup calculations ==~~

	~~In this tutorial we will take as example the two dimensional GeS monolayer.<br>~~
	~~DFT inputs can be downloaded here: [http://www.attaccalite.com/tutorials_yambo/GeS_DFT.tgz GeS_DFT.tgz].<br>~~

	~~First of all run the setup, then remove symmetries along the '''y''' direction, as explained in the tutorial above.~~

	~~== Real-time setup and calculations ==~~

	~~In order to generate input file for shift current you do: <span style="color:blue">yambo_nl -u n -V par -F input.in</span> <br>~~

	~~nloptics # [R] Non-linear spectroscopy~~
	~~NLogCPUs=0 # [PARALLEL] Live-timing CPU`s (0 for all)~~
	~~PAR_def_mode= "balanced" # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload"/"KQmemory")~~
	~~NL_CPU= "<span style="color:red">8 1</span>" # [PARALLEL] CPUs for each role~~
	~~NL_ROLEs= "<span style="color:red">w k</span>" # [PARALLEL] CPUs roles (w,k)~~
	~~DIP_CPU= "" # [PARALLEL] CPUs for each role~~
	~~DIP_ROLEs= "" # [PARALLEL] CPUs roles (k,c,v)~~
	~~OSCLL_CPU= "" # [PARALLEL] CPUs for each role~~
	~~OSCLL_ROLEs= "" # [PARALLEL] CPUs roles (k,b)~~
	~~DIP_Threads=0 # [OPENMP/X] Number of threads for dipoles~~
	~~NL_Threads=0 # [OPENMP/NL] Number of threads for nl-optics~~
	~~OSCLL_Threads=0 # [OPENMP/X] Number of threads for Oscillators~~
	~~% NLBands~~
	~~<span style="color:red">17 \| 24 \| </span> # [NL] Bands range~~
	%
	~~NLverbosity= "high" # [NL] Verbosity level (low \| high)~~
	~~NLtime=-1.000000 fs # [NL] Simulation Time~~
	~~NLintegrator= "INVINT" # [NL] Integrator ("EULEREXP/RK2/RK4/RK2EXP/HEUN/INVINT/CRANKNIC")~~
	~~NLCorrelation= "IPA" # [NL] Correlation ("IPA/HARTREE/TDDFT/LRC/LRW/JGM/SEX/LSEX/LHF")~~
	~~NLLrcAlpha= 0.000000 # [NL] Long Range Correction~~
	~~% NLEnRange~~
	~~<span style="color:red"> 1.000000 \| 8.000000 </span> \| eV # [NL] Energy range (for loop on frequencies NLEnSteps/=0~~
	%
	~~NLEnSteps= <span style="color:red">24 </span> # [NL] Energy steps for the loop on frequencies~~
	~~% NLrotaxis~~
	~~0.000000 \| 0.000000 \| 0.000000 \| # [NL] Rotation axis (for the loop on angles NLAngSteps/=0)~~
	%
	~~NLAngSteps=0 # [NL] Angular steps (if NLAngSteps/=0 field versor will be ignored)~~
	~~NLDamping= 0.200000 eV # [NL] Damping (or dephasing)~~
	~~RADLifeTime=-1.000000 fs # [RT] Radiative life-time (if negative RADLifeTime=Phase_LifeTime)~~
	~~<span style="color:red">EvalCurrent</span> # [NL] Evaluate the current~~
	~~#FrPolPerdic # [DIP] Force periodicity of polarization respect to the external field~~
	~~% Field1_Freq~~
	~~0.100000 \| 0.100000 \| eV # [RT Field1] Frequency~~
	%
	~~Field1_NFreqs= 1 # [RT Field1] Frequency~~
	~~Field1_Int= 1000.00 kWLm2 # [RT Field1] Intensity~~
	~~Field1_Width= 0.000000 fs # [RT Field1] Width~~
	~~Field1_kind= "<span style="color:red">SOFTSIN</span>" # [RT Field1] Kind(SIN\|SOFTSIN\| see more on src/modules/mod_fields.F)~~
	~~Field1_pol= "linear" # [RT Field1] Pol(linear\|circular)~~
	~~% Field1_Dir~~
	~~<span style="color:red"> 0.000000 \| 1.000000 \| 0.000000 \| </span> # [RT Field1] Versor~~
	%
	~~Field1_Tstart= 0.010000 fs # [RT Field1] Initial Time~~

	Notice that in this input we turned one the evaluation of current <span style="color:red">EvalCurrent</span> and force the parallelization on the frequencies, <br><code>NL_CPU= "<span style="color:red">8 1</span>"</code>, <code> NL_ROLEs= "<span style="color:red">w k</span></code>", that is much more efficient than the one on k-points.<br><br>
	~~Then you can run simulation by doing: <span style="color:blue">yambo_nl -F input.in</span>~~

	~~== Analysis of the results ==~~

	~~In order to analyze the result we use Yambopy: [https://wiki.yambo-code.eu/wiki/index.php?title=First_steps_in_Yambopy YamboPy],<br> and the following script for the post-processing:~~

	from yambopy import *
	~~from yambopy.nl.harmonic_analysis import Harmonic_Analysis~~
	~~from yambopy.units import fs2aut~~
	~~X_order=4~~
	~~NLDB=YamboNLDB()~~
	~~Harmonic_Analysis(NLDB,X_order=X_order,prn_Peff=True)~~

	~~This script will produce different file containing the response function of the current and polarization respect to the total field.~~
	~~From the second order response of the current at zero frequency, file <code>o.YamboPy-Sigma_probe_order_0</code> we can extract the shift current coefficient along the 'y' direction~~
	~~that correspond to the 5th column of the file. <br>~~
	~~Hereafter we report the shift current spectrum compared with the results of Ibañez-Azpiroz et al. <ref name="Azpiroz"></ref>.~~

	~~[[File:Sigma2.png\|center\| 800px \| Shift current]]~~

	~~The python script to plot the results, the data from the Ibañez-Azpiroz paper can be downloaded here: [https://www.attaccalite.com/tutorials_yambo/GeS_plot.tgz GeS_plot]. <br>~~
	~~In this example we used very few k-points, increasing the number of k-points bring the result very close to the one of Ibañez-Azpiroz, see also Supp. Mat. of Ref. <ref name="yuncheng"></ref> .<br>~~
	~~Notice that we rescale the shift-currect for an effective thickness of 2.65 Angstrom, you can find all the rescaling factor in the python script.~~

	~~Correlation effects can be included in the SC response in the same way we do for other non-linear response functions, for more info look at the tutorial:~~
	~~[https://wiki.yambo-code.eu/wiki/index.php?title=SHG_within_the_TD-aGW_level_(also_called_TD-HSEX,_TD-BSE) SHG within the TD-aGW level (also called TD-HSEX, TD-BSE)]~~

	~~== References ==~~
	~~<references>~~
	~~<ref name="yuncheng">Yuncheng Mao, Myrta Grüning, Ju Zhou, and Claudio Attaccalite, ''Shift current in 2D Janus Transition-Metal Dichalcogenides: the role of excitons~~
	~~'', [https://arxiv.org/abs/2506.16067 arXiv:2506.16067(2025)]</ref>~~
	<ref name="Azpiroz">Julen Ibañez-Azpiroz, Stepan S. Tsirkin, and Ivo Souza, ''Ab initio calculation of the shift photocurrent by Wannier interpolation'', [https://doi.org/10.1103/PhysRevB.107.205204 Phys. Rev. B '''107''', 205204 (2023)]</ref>
	~~</references>~~

Attacc: /* References */

2025-06-23T11:15:39Z

References

← Older revision		Revision as of 11:15, 23 June 2025
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	<references>		<references>
	<ref name="yuncheng">Yuncheng Mao, Myrta Grüning, Ju Zhou, and Claudio Attaccalite, ''Shift current in 2D Janus Transition-Metal Dichalcogenides: the role of excitons		<ref name="yuncheng">Yuncheng Mao, Myrta Grüning, Ju Zhou, and Claudio Attaccalite, ''Shift current in 2D Janus Transition-Metal Dichalcogenides: the role of excitons
	'', [https://arxiv.org arXiv: (2025)]</ref>		'', [https://arxiv.org/abs/2506.16067 arXiv:2506.16067(2025)]</ref>
	<ref name="Azpiroz">Julen Ibañez-Azpiroz, Stepan S. Tsirkin, and Ivo Souza, ''Ab initio calculation of the shift photocurrent by Wannier interpolation'', [https://doi.org/10.1103/PhysRevB.107.205204 Phys. Rev. B '''107''', 205204 (2023)]</ref>		<ref name="Azpiroz">Julen Ibañez-Azpiroz, Stepan S. Tsirkin, and Ivo Souza, ''Ab initio calculation of the shift photocurrent by Wannier interpolation'', [https://doi.org/10.1103/PhysRevB.107.205204 Phys. Rev. B '''107''', 205204 (2023)]</ref>
	</references>		</references>

Attacc: /* Analysis of the results */

2025-06-20T11:59:51Z

Analysis of the results

← Older revision		Revision as of 11:59, 20 June 2025
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	The python script to plot the results, the data from the Ibañez-Azpiroz paper can be downloaded here: [https://www.attaccalite.com/tutorials_yambo/GeS_plot.tgz GeS_plot]. <br>		The python script to plot the results, the data from the Ibañez-Azpiroz paper can be downloaded here: [https://www.attaccalite.com/tutorials_yambo/GeS_plot.tgz GeS_plot]. <br>
	In this example we used very few k-points, increasing the number of k-points bring the result very close to the one of Ibañez-Azpiroz, see also Supp. Mat. of Ref.<ref name="yuncheng"></ref> .<br>		In this example we used very few k-points, increasing the number of k-points bring the result very close to the one of Ibañez-Azpiroz, see also Supp. Mat. of Ref. <ref name="yuncheng"></ref> .<br>
	Notice that we rescale the shift-currect for an effective thickness of 2.65 Angstrom, you can find all the rescaling factor in the python script.		Notice that we rescale the shift-currect for an effective thickness of 2.65 Angstrom, you can find all the rescaling factor in the python script.

Attacc at 11:59, 20 June 2025

2025-06-20T11:59:36Z

← Older revision		Revision as of 11:59, 20 June 2025
Line 4:		Line 4:
	We suppose you are already familiar with the non-linear response using the Yambo code.		We suppose you are already familiar with the non-linear response using the Yambo code.
	If it is not the case please study the previous tutorials: <br>[[Linear response using Dynamical Berry Phase]] and [[Real time approach to non-linear response (SHG)]].<br>		If it is not the case please study the previous tutorials: <br>[[Linear response using Dynamical Berry Phase]] and [[Real time approach to non-linear response (SHG)]].<br>
	This theoretical implementation of this tutorial is described in the paper <ref name="yuncheng">~~Shift current in 2D Janus Transition-Metal Dichalcogenides: the role of excitons~~</ref> , please cite it if you use it.<br>		This theoretical implementation of this tutorial is described in the paper <ref name="yuncheng"></ref> , please cite it if you use it.<br>
	The tutorial was created with the help of [https://www.linkedin.com/in/yuncheng-mao-8aba6279/ Yuncheng Mao].		The tutorial was created with the help of [https://www.linkedin.com/in/yuncheng-mao-8aba6279/ Yuncheng Mao].

Attacc: /* Introduction */

2025-06-20T11:59:08Z

Introduction

← Older revision		Revision as of 11:59, 20 June 2025
Line 4:		Line 4:
	We suppose you are already familiar with the non-linear response using the Yambo code.		We suppose you are already familiar with the non-linear response using the Yambo code.
	If it is not the case please study the previous tutorials: <br>[[Linear response using Dynamical Berry Phase]] and [[Real time approach to non-linear response (SHG)]].<br>		If it is not the case please study the previous tutorials: <br>[[Linear response using Dynamical Berry Phase]] and [[Real time approach to non-linear response (SHG)]].<br>
	This theoretical implementation of this tutorial is described in the paper <ref name="yuncheng"></ref> , please cite it if you use it.<br>		This theoretical implementation of this tutorial is described in the paper <ref name="yuncheng">Shift current in 2D Janus Transition-Metal Dichalcogenides: the role of excitons</ref> , please cite it if you use it.<br>
	The tutorial was created with the help of [https://www.linkedin.com/in/yuncheng-mao-8aba6279/ Yuncheng Mao].		The tutorial was created with the help of [https://www.linkedin.com/in/yuncheng-mao-8aba6279/ Yuncheng Mao].

Attacc: /* References */

2025-06-20T11:58:58Z

References

← Older revision		Revision as of 11:58, 20 June 2025
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	<ref name="yuncheng">Yuncheng Mao, Myrta Grüning, Ju Zhou, and Claudio Attaccalite, ''Shift current in 2D Janus Transition-Metal Dichalcogenides: the role of excitons		<ref name="yuncheng">Yuncheng Mao, Myrta Grüning, Ju Zhou, and Claudio Attaccalite, ''Shift current in 2D Janus Transition-Metal Dichalcogenides: the role of excitons
	'', [https://arxiv.org arXiv: (2025)]</ref>		'', [https://arxiv.org arXiv: (2025)]</ref>
	<ref name="Azpiroz">Julen Ibañez-Azpiroz, Stepan S. Tsirkin, and Ivo Souza, "Ab initio calculation of the shift photocurrent by Wannier interpolation", [https://doi.org/10.1103/PhysRevB.107.205204 Phys. Rev. B '''107''', 205204 (2023)]</ref>		<ref name="Azpiroz">Julen Ibañez-Azpiroz, Stepan S. Tsirkin, and Ivo Souza, ''Ab initio calculation of the shift photocurrent by Wannier interpolation'', [https://doi.org/10.1103/PhysRevB.107.205204 Phys. Rev. B '''107''', 205204 (2023)]</ref>
	</references>		</references>

Attacc: /* Introduction */

2025-06-20T11:58:36Z

Introduction

← Older revision		Revision as of 11:58, 20 June 2025
Line 4:		Line 4:
	We suppose you are already familiar with the non-linear response using the Yambo code.		We suppose you are already familiar with the non-linear response using the Yambo code.
	If it is not the case please study the previous tutorials: <br>[[Linear response using Dynamical Berry Phase]] and [[Real time approach to non-linear response (SHG)]].<br>		If it is not the case please study the previous tutorials: <br>[[Linear response using Dynamical Berry Phase]] and [[Real time approach to non-linear response (SHG)]].<br>
	This theoretical implementation of this tutorial is described in ~~this~~ paper <ref name="yuncheng"></ref> , please cite it if you use it.<br>		This theoretical implementation of this tutorial is described in the paper <ref name="yuncheng"></ref> , please cite it if you use it.<br>
	The tutorial was created with the help of [https://www.linkedin.com/in/yuncheng-mao-8aba6279/ Yuncheng Mao].		The tutorial was created with the help of [https://www.linkedin.com/in/yuncheng-mao-8aba6279/ Yuncheng Mao].

	== Setup calculations ==		== Setup calculations ==

Attacc: /* Analysis of the results */

2025-06-20T10:38:20Z

Analysis of the results

← Older revision		Revision as of 10:38, 20 June 2025
Line 84:		Line 84:

	The python script to plot the results, the data from the Ibañez-Azpiroz paper can be downloaded here: [https://www.attaccalite.com/tutorials_yambo/GeS_plot.tgz GeS_plot]. <br>		The python script to plot the results, the data from the Ibañez-Azpiroz paper can be downloaded here: [https://www.attaccalite.com/tutorials_yambo/GeS_plot.tgz GeS_plot]. <br>
	In this example we used very few k-points, increasing the number of k-points bring the result very close to the one of Ibañez-Azpiroz, see also Supp. Mat. of Ref.		In this example we used very few k-points, increasing the number of k-points bring the result very close to the one of Ibañez-Azpiroz, see also Supp. Mat. of Ref.<ref name="yuncheng"></ref> .<br>
	Notice that we rescale the shift-currect for an effective thickness of 2.65 Angstrom, you can find all the rescaling factor in the python script.		Notice that we rescale the shift-currect for an effective thickness of 2.65 Angstrom, you can find all the rescaling factor in the python script.

Attacc: /* Analysis of the results */

2025-06-20T10:37:51Z

Analysis of the results

← Older revision		Revision as of 10:37, 20 June 2025
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	[[File:Sigma2.png\|center\| 800px \| Shift current]]		[[File:Sigma2.png\|center\| 800px \| Shift current]]

	The python script to plot the results, the data from the Ibañez-Azpiroz paper can be downloaded here: [https://www.attaccalite.com/tutorials_yambo/GeS_plot.tgz GeS_plot]. <br>		The python script to plot the results, the data from the Ibañez-Azpiroz paper can be downloaded here: [https://www.attaccalite.com/tutorials_yambo/GeS_plot.tgz GeS_plot]. <br>
			In this example we used very few k-points, increasing the number of k-points bring the result very close to the one of Ibañez-Azpiroz, see also Supp. Mat. of Ref.
	Notice that we rescale the shift-currect for an effective thickness of 2.65 Angstrom, you can find all the rescaling factor in the python script.		Notice that we rescale the shift-currect for an effective thickness of 2.65 Angstrom, you can find all the rescaling factor in the python script.

Attacc: /* Analysis of the results */

2025-06-20T10:36:13Z

Analysis of the results

← Older revision		Revision as of 10:36, 20 June 2025
Line 85:		Line 85:
	The python script to plot the results, the data from the Ibañez-Azpiroz paper can be downloaded here: [https://www.attaccalite.com/tutorials_yambo/GeS_plot.tgz GeS_plot]. <br>		The python script to plot the results, the data from the Ibañez-Azpiroz paper can be downloaded here: [https://www.attaccalite.com/tutorials_yambo/GeS_plot.tgz GeS_plot]. <br>
	Notice that we rescale the shift-currect for an effective thickness of 2.65 Angstrom, you can find all the rescaling factor in the python script.		Notice that we rescale the shift-currect for an effective thickness of 2.65 Angstrom, you can find all the rescaling factor in the python script.

			Correlation effects can be included in the SC response in the same way we do for other non-linear response functions, for more info look at the tutorial:
			[https://wiki.yambo-code.eu/wiki/index.php?title=SHG_within_the_TD-aGW_level_(also_called_TD-HSEX,_TD-BSE) SHG within the TD-aGW level (also called TD-HSEX, TD-BSE)]

	== References ==		== References ==