Assessment of interaction-strength interpolation formulas for gold and silver clusters
classification
⚛️ physics.chem-ph
cond-mat.otherphysics.atm-clus
keywords
clustersformulasfunctionalsinterpolationadiabatic-connectionanalyzedapproachassessment
read the original 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.
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