Hybrid functionals

Who:Jens Jørgen

Currently we have two implementation of exact exchange:

  1. hybrid.py: Can handle Gamma-point only calculations self-consistently (for molecules and large cells).
  2. exx.py: Can handle k-points, but not self-consitently.

Things to work on:

  • Implement forces.
  • Self-consistent k-point calculations.
  • Hybrids with range separated Coulomb interaction (HSE).