In this presentation, we apply two new DFT methods for the study of strongly correlated systems. One is a new density functional. It contains a single-term density functional model for the left-right nondynamic/strong electron correlation based on single-determinant Kohn-Sham density functional theory. It is derived from modeling the adiabatic connection for kinetic correlation energy based on physical arguments. The other method computes the atomic effectively unpaired electron populations in a molecule. It provides a measurement of the degree of nondynamic correlation and provides a pictorial representation of the correlation. We will show that the methods predict and explain the majority of left-right nondynamic/strong correlation upon in covalent dissociations, single-triplet splittings in diradicals, and other highly correlated systems.

Density-functional computation of strongly correlated systems

251st National Meeting (2016)

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