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To uncover the way hybrid Hartree-Fock exchange brings static correlation error into Kohn-Sham density functional theory, we compared the potential energy curves of four diatomic molecules, namely H2, F2, HF,… Click to show full abstract
To uncover the way hybrid Hartree-Fock exchange brings static correlation error into Kohn-Sham density functional theory, we compared the potential energy curves of four diatomic molecules, namely H2, F2, HF, and NaF, using restricted and unrestricted Kohn-Sham theory. We found that increasing the percentage of Hartree-Fock exchange significantly increases the static correlation error because Hartree-Fock exchange replaces the ability of local-exchange density functionals to account for the localization effects associated with static correlation.
Journal Title: Journal of chemical theory and computation
Year Published: 2020
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