| Literature DB >> 29626908 |
Sara Giarrusso1, Paola Gori-Giorgi1, Fabio Della Sala2, Eduardo Fabiano2.
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.Entities:
Year: 2018 PMID: 29626908 DOI: 10.1063/1.5022669
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488