Density Functional Model for Nondynamic and Strong Correlation

Abstract

A single-term density functional model for nondynamic and strong correlation is presented, based on single-determinant Kohn-Sham density functional theory. It is derived from modeling the adiabatic connection and contains only two nonlinear empirical parameters. Preliminary tests show that the model recovers majority of nondynamic correlation during a molecular dissociation and at the same time performs reasonably for atomization energies. It demonstrates the feasibility of developing DFT functionals for nondynamic and strong correlation within the single-determinant KS scheme.

Journal of Chemical Theory and Computation, 2015

References in corpus (5)

• Perspective on density functional theory
• Fractional spins and static correlation error in density functional theory
• Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction
• Double-hybrid density-functional theory made rigorous
• Adiabatic Connection for Strictly-Correlated Electrons

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