Literature DB >> 29626908

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

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


  5 in total

1.  Restoring Size Consistency of Approximate Functionals Constructed from the Adiabatic Connection.

Authors:  Stefan Vuckovic; Paola Gori-Giorgi; Fabio Della Sala; Eduardo Fabiano
Journal:  J Phys Chem Lett       Date:  2018-05-29       Impact factor: 6.475

2.  Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes.

Authors:  Derk P Kooi; Paola Gori-Giorgi
Journal:  Theor Chem Acc       Date:  2018-11-03       Impact factor: 1.702

3.  Kinetic Correlation Functionals from the Entropic Regularization of the Strictly Correlated Electrons Problem.

Authors:  Augusto Gerolin; Juri Grossi; Paola Gori-Giorgi
Journal:  J Chem Theory Comput       Date:  2020-01-06       Impact factor: 6.006

4.  Gradient Expansions for the Large-Coupling Strength Limit of the Møller-Plesset Adiabatic Connection.

Authors:  Timothy J Daas; Derk P Kooi; Arthur J A F Grooteman; Michael Seidl; Paola Gori-Giorgi
Journal:  J Chem Theory Comput       Date:  2022-02-18       Impact factor: 6.006

5.  Self-Consistent Implementation of Kohn-Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit.

Authors:  Szymon Śmiga; Fabio Della Sala; Paola Gori-Giorgi; Eduardo Fabiano
Journal:  J Chem Theory Comput       Date:  2022-09-12       Impact factor: 6.578

  5 in total

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