Literature DB >> 30620596

Investigation of the Exchange-Correlation Potentials of Functionals Based on the Adiabatic Connection Interpolation.

Eduardo Fabiano1,2, Szymon Śmiga3, Sara Giarrusso4, Timothy J Daas4, Fabio Della Sala1,2, Ireneusz Grabowski3, Paola Gori-Giorgi4.   

Abstract

We have studied the correlation potentials produced by various adiabatic connection models (ACMs) for several atoms and molecules. The results have been compared to accurate reference potentials (coupled cluster and quantum Monte Carlo results) as well as to state-of-the-art ab initio DFT approaches. We have found that all the ACMs yield correlation potentials that exhibit a correct behavior, quite resembling scaled second-order Görling-Levy (GL2) potentials and including most of the physically meaningful features of the accurate reference data. The behavior and contribution of the strong-interaction limit potentials have also been investigated and discussed.

Year:  2019        PMID: 30620596     DOI: 10.1021/acs.jctc.8b01037

Source DB:  PubMed          Journal:  J Chem Theory Comput        ISSN: 1549-9618            Impact factor:   6.006


  6 in total

1.  Numerically Precise Benchmark of Many-Body Self-Energies on Spherical Atoms.

Authors:  S Vacondio; D Varsano; A Ruini; A Ferretti
Journal:  J Chem Theory Comput       Date:  2022-05-13       Impact factor: 6.578

2.  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

3.  Unveiling the Physics Behind Hybrid Functionals.

Authors:  Szymon Śmiga; Lucian A Constantin
Journal:  J Phys Chem A       Date:  2020-06-29       Impact factor: 2.781

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

6.  Generalizing Double-Hybrid Density Functionals: Impact of Higher-Order Perturbation Terms.

Authors:  Subrata Jana; Szymon Śmiga; Lucian A Constantin; Prasanjit Samal
Journal:  J Chem Theory Comput       Date:  2020-11-18       Impact factor: 6.006

  6 in total

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