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

2018/01/30 by S. Giarrusso, Sara Giarrusso, Paola Gori-Giorgi +5 · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Correlation #Group (periodic table) #Interpolation (computer graphics) #Linear interpolation #Nanocluster Synthesis and Applications #Range (aeronautics) #cond-mat.other #physics.atm-clus #physics.chem-ph

paper · pdf · doi:10.1063/1.5022669

16 pages, 6 figures

arxiv created 2018/01/30 · openalex created_date 2018/02/23 · openalex publication_date 2018/04/02 · arxiv updated 2018/04/18 · openalex updated_date 2026/08/05

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.

Citations

• Generalized Gradient Approximation Made Simple
• Degeneracy and size consistency in electronic density functional theory
• Rationale for mixing exact exchange with density functional approximations
• Note on an Approximation Treatment for Many-Electron Systems
• Semiempirical hybrid density functional with perturbative second-order correlation
• Self-Consistent Equations Including Exchange and Correlation Effects
• Turbomole

Cited by

• Restoring the Point-and-Charge Gradient Expansion for the Strong Interaction Density Functionals