Accurate and efficient calculation of atomic forces in solids with non-self-consistent hybrid functionals

Hybrid functionals are routinely employed self-consistently within the generalized Kohn-Sham framework.

Hybrid functionals are routinely employed self-consistently within the generalized Kohn-Sham framework. The evaluation of the nonlocal Fock exchange operator makes hybrid functional calculations computationally expensive, in particular with plane-wave basis sets. Here, we…