Unmasking Static Correlation Error in Hybrid Kohn-Sham Density Functional Theory

Journal of Chemical Theory and Computation
Dayou Zhang, Donald G Truhlar

Abstract

To 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.

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Citations

Apr 6, 2021·Journal of Chemical Theory and Computation·Dayou ZhangDonald G Truhlar
May 27, 2021·The Journal of Physical Chemistry. a·Xianlu CuiLili Zhao
Jun 2, 2021·Chemical Society Reviews·Benjamin G Janesko
Nov 3, 2020·Journal of Chemical Theory and Computation·Daniel SethioMáté Erdélyi
Oct 22, 2020·Journal of Chemical Theory and Computation·Dayou Zhang, Donald G Truhlar

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