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

• Published in: Journal of chemical theory and computation Vol. 16; no. 9; pp. 5432 - 5440
• Main Authors: Zhang, Dayou, Truhlar, Donald G
• Format: Journal Article
• Language: English
• Published: Washington American Chemical Society 08.09.2020
• Subjects: Chemical calculations; Correlation; Density functional theory; Diatomic molecules; Electron correlation; Energy; Errors; Exchanging; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Potential energy; Wave function

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 t...