Assessment of interaction-strength interpolation formulas for gold and silver clusters
Chemical Physics
2018-04-18 v1 Other Condensed Matter
Atomic and Molecular 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.
Keywords
Cite
@article{arxiv.1801.09869,
title = {Assessment of interaction-strength interpolation formulas for gold and silver clusters},
author = {S. Giarrusso and P. Gori-Giorgi and F. Della Sala and E. Fabiano},
journal= {arXiv preprint arXiv:1801.09869},
year = {2018}
}
Comments
16 pages, 6 figures