5 Density Functional Theory

5.6 Range-Separated Hybrid Density Functionals

(June 30, 2021)

Whereas RSH functionals such as LRC-ωPBE are attempts to add 100% LR Hartree-Fock exchange with minimal perturbation to the original functional (PBE, in this example), other RSH functionals are of a more empirical nature and their range-separation parameters have been carefully parameterized along with all of the other parameters in the functional. These cases are functionals are discussed first, in Section 5.6.1, because their range-separation parameters should be taken as fixed. User-defined values of the range-separation parameter are discussed in Section 5.6.2, and Section 5.6.3 discusses a procedure for which an optimal, system-specific value of this parameter (ω or μ) can be chosen for functionals such as LRC-ωPBE or LRC-μPBE.