Efficient plane-wave approach to generalized Kohn-Sham density functional theory of solids with mixed deterministic and stochastic exchange
Phys. Rev. B 112, 155104 – Published 1 October, 2025
DOI: https://doi.org/10.1103/kr5c-csnv
Abstract
An efficient mixed deterministic and sparse-stochastic plane-wave approach is developed for periodic generalized-Kohn-Sham density functional theory band-structure calculations with extensive -point sampling, for any hybrid-exchange density functional. The method works for very large elementary cells over many points, and we benchmark it on covalently bonded solids and molecular crystals with nonbonded interactions, for systems of up to 33 000 atoms. Memory and CPU requirements scale quasilinearly with the number of atoms.