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arXiv · 1801.09869

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

S. Giarrusso·P. Gori-Giorgi·F. Della Sala·E. Fabiano
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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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S. Giarrusso, P. Gori-Giorgi, F. Della Sala, E. Fabiano. 2018-01-30. Assessment of interaction-strength interpolation formulas for gold and silver clusters. https://doi.org/10.1063/1.5022669

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