Linear response in velocity gauge: Difference between revisions

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== Real-time dynamics in velocity gauge==
== Real-time dynamics in velocity gauge==
Then in order to calculate the response in velocity gauge we use the command <code>yambo_nl -u p -V nl -F input_lr.in</code> to generate the input:
Then in order to calculate the response in velocity gauge we use the command <code>yambo_nl -u p -V resp -F input_lr.in</code> to generate the input:
 
nlinear                      # [R NL] Non-linear optics
NL_Threads= 1                # [OPENMP/NL] Number of threads for nl-optics
% NLBands
  <span style="color:red">3 |  6 |  </span>                # [NL] Bands
%
NLstep=  <span style="color:red"> 0.0100  </span>    fs    # [NL] Real Time step length
NLtime=55.000000      fs    # [NL] Simulation Time
NLintegrator= &quot;INVINT&quot;      # [NL] Integrator (&quot;EULEREXP/RK4/RK2EXP/HEUN/INVINT/CRANKNIC&quot;)
NLCorrelation= &quot;IPA&quot;        # [NL] Correlation (&quot;IPA/HARTREE/TDDFT/LRC/JGM/SEX/HF&quot;)
NLLrcAlpha= 0.000000        # [NL] Long Range Correction
NLDamping=  0.000000  eV    # [NL] Damping
RADLifeTime=-1.000000      fs    # [RT] Radiative life-time (if negative Yambo sets it equal to Phase_LifeTime in NL)
#EvalCurrent                  # [NL] Evaluate the current
#FrPolPerdic                  # [DIP] Force periodicity of polarization respect to the external field
<span style="color:red">Gauge= "length"                </span>  # [BSE/X] Gauge (length|velocity)
% 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"> "DELTA"  </span>        # [RT Field1] Kind(SIN|COS|RES|ANTIRES|GAUSS|DELTA|QSSIN)
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

Revision as of 14:16, 6 November 2023

Lresp.png

In this tutorial we show how to get the linear response using the velocity gauge instead of the Berry phase approach in length gauge.
We use the same DFT input files of the tutorial Linear response using Dynamical Berry Phase, run the same setup and remove the symmetries.

Real-time dynamics in velocity gauge

Then in order to calculate the response in velocity gauge we use the command yambo_nl -u p -V resp -F input_lr.in to generate the input:

nlinear                      # [R NL] Non-linear optics
NL_Threads= 1                # [OPENMP/NL] Number of threads for nl-optics
% NLBands
  3 |  6 |                   # [NL] Bands
%
NLstep=   0.0100       fs    # [NL] Real Time step length
NLtime=55.000000      fs    # [NL] Simulation Time
NLintegrator= "INVINT"       # [NL] Integrator ("EULEREXP/RK4/RK2EXP/HEUN/INVINT/CRANKNIC")
NLCorrelation= "IPA"         # [NL] Correlation ("IPA/HARTREE/TDDFT/LRC/JGM/SEX/HF")
NLLrcAlpha= 0.000000         # [NL] Long Range Correction
NLDamping=  0.000000   eV    # [NL] Damping
RADLifeTime=-1.000000      fs    # [RT] Radiative life-time (if negative Yambo sets it equal to Phase_LifeTime in NL)
#EvalCurrent                   # [NL] Evaluate the current
#FrPolPerdic                   # [DIP] Force periodicity of polarization respect to the external field
Gauge= "length"                  # [BSE/X] Gauge (length|velocity)
% 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=   "DELTA"           # [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