Angular dependence of non-linear response: Difference between revisions

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from this run we get the X<sup>2</sup><sub>yyy</sub>(ω) spectrum:
from this run we get the X<sup>2</sup><sub>yyy</sub>(ω) spectrum:
[[File:Shg hbn.png|center|300px |SHG arrow]]

Revision as of 13:45, 23 January 2024

SHG, THG angular dependence

In this tutorial we show how to calculate angular dependence of non-linear response using Yambo. (This tutorial requires Yambo >= 5.3)
We consider as example a monolayer hBN, DFT input files can be downloaded here: hBN-2D-RT.tar.gz
In this tutorial we suppose you already know how to calculate non-linear reponse with Yambo,
if this is not the case please have a look to the tutorials: Non linear response

Run DFT calculation, import the wave-function and run the setup. Then

Remove symmetries

We remove all symmetries Using the command ypp_nl -y

fixsyms                          
# [R] Remove symmetries not consistent with an external perturbation
% Efield1
  0.000000 | 0.000000 | 0.000000 |   # First external Electric Field
%
% Efield2
 0.000000 | 0.000000 | 0.000000 |      # Additional external Electric Field
%
BField= 0.000000           T     # [MAG] Magnetic field modulus
Bpsi= 0.000000             deg   # [MAG] Magnetic field psi angle [degree]
Btheta= 0.000000           deg   # [MAG] Magnetic field theta angle [degree]
RmAllSymm                  # Remove Time Reversal

notice that in principle one could remove only the symmetries of the rotation plane plus the TimeReversal.
Then go in the FixSymm folder and run the setup again

Run a standard SHG calculation

We first run a SHG calculation using the input

nloptics                         # [R] Non-linear spectroscopy 
% NLBands
  3 | 6 |                           # [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")
NLLrcAlpha= 0.000000             # [NL] Long Range Correction
% NLEnRange
  1.000000 |6.000000 |         eV    # [NL] Energy range 
%
NLEnSteps= 160                    # [NL] Energy steps
NLDamping= 0.200000        eV    # [NL] Damping (or dephasing)
RADLifeTime=-1.000000      fs    # [RT] Radiative life-time (if negative Yambo sets it equal to Phase_LifeTime in NL)
% 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= "SOFTSIN"           # [RT Field1] Kind(SIN|COS|RES|ANTIRES|GAUSS|DELTA|QSSIN)
Field1_pol= "linear"             # [RT Field1] Pol(linear|circular)
% Field1_Dir
 0.000000 | 1.000000 | 0.000000 |        # [RT Field1] Versor
%
Field1_Tstart= 0.010000    fs    # [RT Field1] Initial Time

from this run we get the X2yyy(ω) spectrum:

SHG arrow