The interaction-strength interpolation method for main-group chemistry: benchmarking, limitations, and perspectives

Abstract

We have tested the original interaction-strength-interpolation (ISI) exchange-correlation functional for main group chemistry. The ISI functional is based on an interpolation between the weak and strong coupling limits and includes exact-exchange as well as the Görling-Levy second-order energy. We have analyzed in detail the basis-set dependence of the ISI functional, its dependence on the ground-state orbitals, and the influence of the size-consistency problem. We show and explain some of the expected limitations of the ISI functional (i.e. for atomization energies), but also unexpected results, such as the good performance for the interaction energy of dispersion-bonded complexes when the ISI correlation is used as a correction to Hartree-Fock.

20 pages, 20 figures

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• Smoothing of transport plans with fixed marginals and rigorous semiclassical limit of the Hohenberg-Kohn functional
• Restoring size consistency of approximate functionals constructed from the adiabatic connection
• Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT
• Strong-interaction limit of an adiabatic connection in Hartree-Fock theory
• Assessment of interaction-strength interpolation formulas for gold and silver clusters
• Large coupling-strength expansion of the Møller-Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms
• Local and global interpolations along the adiabatic connection of DFT: A study at different correlation regimes
• Kinetic correlation functionals from the entropic regularisation of the strictly-correlated electrons problem
• Restoring the Point-and-Charge Gradient Expansion for the Strong Interaction Density Functionals
• Comparing correlation components and approximations in Hartree-Fock and Kohn-Sham theories via an analytical test case study