title: Density Functional Model for Nondynamic and Strong Correlation.
abstract: A single-term density functional model for the left-right nondynamic/strong electron correlation is presented 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, with the correlation potential energy based on the Becke'13 model ( Becke, A.D. J. Chem. Phys . 2013 , 138 , 074109 ). This functional satisfies some known scaling relationships for correlation functionals. The fractional spin error is further reduced substantially with a new density-functional correction. Preliminary tests with self-consistent-field implementation show that the model, with only three empirical parameters, recovers the majority of left-right nondynamic/strong correlation upon bond dissociation and performs reasonably well for atomization energies and singlet-triplet energy splittings. This study also demonstrates the feasibility of developing DFT functionals for nondynamic and strong correlation within the single-determinant KS scheme.
authors.affiliation: Department of Chemistry and Center for Computational Sciences, Middle Tennessee State University , 1301 Main Street, Murfreesboro, Tennessee 37130, United States.
authors.forename: Jing
authors.initials: J
authors.lastname: Kong
authors.affiliation: Department of Chemistry and Center for Computational Sciences, Middle Tennessee State University , 1301 Main Street, Murfreesboro, Tennessee 37130, United States.
authors.forename: Emil
authors.initials: E
authors.lastname: Proynov