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

TL;DR

This study evaluates various interaction-strength interpolation functionals for noble-metal clusters, focusing on their effectiveness in predicting atomization energies and ionization potentials, and discusses future research directions.

Contribution

It provides a comprehensive assessment of interpolation formulas for gold and silver clusters, highlighting their robustness and limitations in electronic property predictions.

Findings

Functionals are robust for atomization energies.

Less accurate for ionization potentials.

Analysis guides future functional development.

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.