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Unmasking Static Correlation Error in Hybrid Kohn–Sham Density Functional Theory
journal contribution
posted on 2020-08-05, 18:36 authored by Dayou Zhang, Donald G. TruhlarTo
uncover the way Hartree–Fock exchange brings static correlation
error into hybrid Kohn–Sham density functional theory, we compare
the potential energy curves of four diatomic molecules, namely, H2, F2, HF, and NaF, using both restricted and unrestricted
Kohn–Sham theory. We find that increasing the percentage of
Hartree–Fock exchange significantly increases the static correlation
error because Hartree–Fock exchange replaces the ability of
local exchange in density functionals to account for the localization
effects associated with static correlation.