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Exact exchange status #943

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mfherbst opened this issue Jan 4, 2024 · 0 comments
Open
5 tasks

Exact exchange status #943

mfherbst opened this issue Jan 4, 2024 · 0 comments
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good first issue Good for newcomers

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@mfherbst
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mfherbst commented Jan 4, 2024

After #942 the following aspects are open on the exact exchange question.

  • Basic testing of exact exchange against QE and / or ABINIT (requires a method to deal with Coulomb singularity to do proper 1:1 comparison)
  • Make energy term work with arbitrary number of kpoints
  • Some method to deal with Coulomb singularity)
  • Generalize SCF to mix orbitals
  • Implement ACE method for SCF for better performance

See also discussion in #530.
@mfherbst mfherbst added the good first issue Good for newcomers label Jan 4, 2024
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