Hybrid functionals

Who

Jens Jørgen

Currently we have two implementations 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.

See Exact exchange.