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

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

Research output: Contribution to JournalArticleAcademicpeer-review

302 Downloads (Pure)

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.

Original languageEnglish
Article number134106
JournalJournal of Chemical Physics
Volume148
Issue number13
DOIs
Publication statusPublished - 7 Apr 2018

Funding

Financial support was provided by the European Research Council under No. H2020/ERC Consolidator Grant corr-DFT (Grant No. 648932). We thank TURBOMOLE GmbH for providing the TURBOMOLE program package.

FundersFunder number
Horizon 2020 Framework Programme648932
European Research CouncilH2020

    Fingerprint

    Dive into the research topics of 'Assessment of interaction-strength interpolation formulas for gold and silver clusters'. Together they form a unique fingerprint.

    Cite this