Unmasking Static Correlation Error in Hybrid Kohn-Sham Density Functional Theory.
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DOI: 10.1021/acs.jctc.0c00585
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… read more here.
Keywords: correlation error; theory; kohn sham; correlation ... See more keywords