Assessment of interaction-strength interpolation formulas for gold and silver clusters

Abstract

The performance of functionals based on the idea of interpolating between the weak and the strong-interaction limits the global adiabatic-connection integrand is carefully studied for the challenging case of noble-metal clusters. Different interpolation formulas are considered and various features of this approach are analyzed. It is found that these functionals, when used as a correlation correction to Hartree-Fock, are quite robust for the description of atomization energies, while performing less well for ionization potentials. Future directions that can be envisaged from this study and a previous one on main group chemistry are discussed.

16 pages, 6 figures

References in corpus (7)

• Double-hybrid density-functional theory made rigorous
• The interaction-strength interpolation method for main-group chemistry: benchmarking, limitations, and perspectives
• Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT
• Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT
• Global hybrids from the semiclassical atom theory satisfying the local density linear response
• Degeneracy and size consistency in electronic density functional theory
• Accurate ionization potential of gold anionic clusters from density functional theory and many-body perturbation theory

Cited by in corpus (7)

• Restoring size consistency of approximate functionals constructed from the adiabatic connection
• Strong-interaction limit of an adiabatic connection in Hartree-Fock theory
• 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
• Functional Derivative of the Zero Point Energy Functional from the Strong Interaction Limit of Density Functional Theory
• 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