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Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas.

Authors :
Constantin, Lucian A.
Jana, Subrata
Śmiga, Szymon
Della Sala, Fabio
Source :
Journal of Chemical Physics. 12/28/2023, Vol. 159 Issue 24, p1-10. 10p.
Publication Year :
2023

Abstract

The adiabatic connection interaction strength interpolation (ISI)-like method provides a high-level expression for the correlation energy, being, in principle, exact not only in the weak-interaction limit, where it recovers the second-order Görling–Levy perturbation term, but also in the strong-interaction limit that is described by the strictly correlated electron approach. In this work, we construct a genISI functional made accurate for the uniform electron gas, a solid-state physics paradigm that is a very difficult test for ISI-like correlation functionals. We assess the genISI functional for various jellium spheres with the number of electrons Z ≤ 912 and for the non-relativistic noble atoms with Z ≤ 290. For the jellium clusters, the genISI is remarkably accurate, while for the noble atoms, it shows a good performance, similar to other ISI-like methods. Then, the genISI functional can open the path using the ISI-like method in solid-state calculations. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
159
Issue :
24
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
174524197
Full Text :
https://doi.org/10.1063/5.0178800