The Heyd鈥揝cuseria鈥揈rnzerhof (HSE) screened hybrid density functional has been implemented using a NAO2GTO scheme to evaluate the electron repulsion integrals (ERIs) with NAOs. ERI screening techniques allow the HSE functional calculations to be very efficient and scale linearly. The density ...
Density-functional theoryHartree-FockHybrid functionalsNumeric atomic orbitalsLinear scalingMPIThis work presents a dynamic parallel distribution scheme for the Hartree–Fock exchange (HFX) calculations based on the real-space NAO2GTO framework. The most time-consuming electron repulsion integrals (ERIs) ...