An efficient hybrid scheme for time dependent density functional theory.

A hybrid approach able to perform Time Dependent Density Functional Theory (TDDFT) simulations with the same accuracy as that of hybrid exchange-correlation (xc-) functionals but at a fraction of the computational cost is developed, implemented, and validated. The scheme, which we name Hybrid Diagonal Approximation (HDA), consists in employing in the response function a hybrid xc-functional (containing a fraction of the non-local Hartree-Fock exchange) only for the diagonal elements of the omega matrix, while the adiabatic local density approximation is employed for the off-diagonal terms. HDA is especially (but not exclusively) advantageous when using Slater type orbital basis sets and allows one to employ them in a uniquely efficient way, as we demonstrate here by implementing HDA in a local version of the Amsterdam Density Functional code. The new protocol is tested on NH