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Interpolation in k-space #25

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obackhouse opened this issue Sep 18, 2023 · 0 comments
Open
2 tasks

Interpolation in k-space #25

obackhouse opened this issue Sep 18, 2023 · 0 comments
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enhancement New feature or request

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@obackhouse
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The current interpolation approach has not been rigorously tested for realistic systems. Things to test:

  • Run a mean-field (i.e. HF) on a coarse and fine k-point mesh, and then interpolate the self-energy onto the finite mesh from a GW calculation on the coarse mesh.
  • Use PySCF's get_bands functionality to interpolate a mean-field (i.e. non-hybrid DFT) on a coarse mesh onto a fine k-point mesh instead of having to run the mean-field on the fine mesh too.
@obackhouse obackhouse added the enhancement New feature or request label Sep 28, 2023
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@obackhouse