JuliaMolSim/DFTK.jl

Exact exchange status

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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.