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Nonspherical model density matrices for Rung 3.5 density functionals
Authors:Janesko Benjamin G  Aguero Austin
Affiliation:Department of Chemistry, Texas Christian University, Fort Worth, Texas 76129, USA. b.janesko@tcu.edu
Abstract:"Rung 3.5" exchange-correlation functionals for Kohn-Sham density functional theory depend linearly on the nonlocal one-particle density matrix of the noninteracting Kohn-Sham reference system. Rung 3.5 functionals also require a semilocal model for the one-particle density matrix. This work presents new model density matrices for Rung 3.5 functionals. The resulting functionals give reasonable predictions for total energies, molecular thermochemistry and kinetics, odd-electron bonds, and conjugated polymer bandgaps. Global-hybrid-like combinations of semilocal and Rung 3.5 exchange, and empirical density matrix models, also show promise.
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