Sum frequency generation: Difference between revisions
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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> | ||
== DFT calculations == | |||
== Removing symmetries == | |||
In this tutorial we will calculate the SFG along when both fields are in the 'y' direction, | |||
therefore we remove symmetries not compatible with an external field along this direction, with the command <code> ypp_nl -y</code>: | |||
fixsyms # [R] Remove symmetries not consistent with an | |||
external perturbation | |||
% Efield1 | |||
<span style="color:red"> 0.000000 | 1.000000 | 0.000000 | </span> # 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 all symmetries | |||
<span style="color:red">RmTimeRev </span> # Remove Time Reversal | |||
#RmSpaceInv # Remove Spatial Inversion | |||
Revision as of 13:42, 18 April 2024
In this tutorial we will show how to calculate Sum Frequency Generation(SFG) and also Difference Frequency Generation (DFG) in bulk materials.
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:
Linear response using Dynamical Berry Phase and Real time approach to non-linear response (SHG).
DFT calculations
Removing symmetries
In this tutorial we will calculate the SFG along when both fields are in the 'y' direction,
therefore we remove symmetries not compatible with an external field along this direction, with the command ypp_nl -y:
fixsyms # [R] Remove symmetries not consistent with an external perturbation % Efield1 0.000000 | 1.000000 | 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 all symmetries RmTimeRev # Remove Time Reversal #RmSpaceInv # Remove Spatial Inversion