A scalable algorithm for the computation of Hartree-Fock exchange

Electronic structure calculations based on hybrid density functionals require efficient algorithms for the computation of the Hartree-Fock exchange operator. The high computational cost of Hartree-Fock exchange currently limits the use of such functionals in large-scale First-Principles Molecular Dynamics applications. We present a scalable parallel algorithm for the computation of Hartree-Fock exchange in a plane-wave, pseudopotential framework, with applications to electronic structure calculations of liquid water and various nanostructures. Technical issues arising in the implementation of hybrid density functionals will be discussed.