BSE: convergence vs. kpoints mesh

Deals with issues related to computation of optical spectra in reciprocal space: RPA, TDDFT, local field effects.

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matdisor
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Joined: Wed Apr 10, 2013 2:40 pm
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BSE: convergence vs. kpoints mesh

Post by matdisor » Sat May 18, 2013 6:01 pm

Hi,

I was using BSE to for calculating optical absorption spectra of a 2D material.
I see that convergence vs. kpoint is not that good. I get qualitatively similar spectra from k-point from 30x30x1 to higher, say 45x45. The only problem is the shift to lower energy (100 meV). I though 30x30 is quite dense mesh. The shift is fine (eventually it effects strongly on the binding energy of exciton), just want to have converged results.

Is it a common problem? Is there any setting to improve the way the code integrate over the BZ?

Thanks.
Duy
Duy Le
Postdoctoral Associate
Department of Physics
University of Central Florida.
Website: http://www.physics.ucf.edu/~dle

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