-A A +A
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.
Publication date: 
30 Jan 2018

Sara Giarrusso, Paola Gori-Giorgi, Fabio Della Sala, Eduardo Fabiano

Biblio References: 
Volume: 148 Pages: 134106
J. Chem. Phys.