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Questions tagged [yambo]

Questions about the many-body theory code YAMBO

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3 votes
1 answer
100 views

Why my values of dielectric function don't match litterature (For Yambo with Quantum ESPRESSO)?

I try to reproduce the dielectric function as the picture bellow using Yambo code but the values that I have found in y-axis are so much bigger [-1000,1500] compared to literature. I generated the scf ...
Camilla's user avatar
  • 2,129
4 votes
1 answer
127 views

How to plot the dielectric function calculated with Yambo?

I want to calculate the optical properties using Yambo. I used Quantum ESPRESSO 7.0 with Yambo 5.1.0, but I'm facing an issue. When I generate the dielectric function (o.eps_q1_ip) for example the o....
Camilla's user avatar
  • 2,129
7 votes
1 answer
100 views

Is the HOMO energy obtained from GW calculation always a value relative to the vacuum energy (-Ip)?

Aim: I want to obtain a reasonably accurate ionization energy (or work function in other terms) for a 2-dimensional hBN monolayer. The exact material does not matter much respective to the question, ...
Neinstein's user avatar
  • 293
8 votes
1 answer
168 views

How to evaluate the exciton velocity?

I have calculated the exciton wave functions using the GW-BSE method: $$\tag{1}|S\rangle = \sum_{cv\mathbf{k}} A_{cv\mathbf{k}} |cv\mathbf{k}\rangle$$ where $c$ for conduction and $v$ for valence ...
Xiaoming Wang's user avatar
15 votes
1 answer
390 views

Can GW-BSE quasiparticle calculations only be run on norm-conserving pseudopotentials (NCPPs)? If so, why not?

I've read in some texts that GW-BSE quasiparticle calculations have only been implemented on Norm-conserving Pseudopotentials (and not Ultra-soft or PAW PPs). Is there a conceptual reason for this? I ...
livars98's user avatar
  • 2,496