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Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas.
- 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]
- Subjects :
- *ELECTRON gas
*INTERPOLATION
*SOLID state physics
*FUNCTIONALS
*ELECTRONS
Subjects
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