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GW-BSE calculation with Abinit

Open tatha0003 opened this issue 1 year ago • 0 comments

Summary

Include a summary of major changes in bullet points:

  • Feature:
  • GW-BSE calculation with Abinit
  • GW workflow includes convergence tests for important parameters like the number of empty bands
  • BSE workflow has the option to choose model dielectric function or full screening matrix to use
  • BSE workflow includes convergence with respect to the number of k-points.

Additional dependencies introduced (if any)

No additional dependencies

TODO (if any)

Need to move /atomate2/abinit/sets/factories.py to abipy/abio/factories.py

tatha0003 avatar Apr 23 '24 16:04 tatha0003