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arXiv · 2309.16430

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

Lucian A. Constantin·Subrata Jana·Szymon Śmiga·Fabio Della Sala
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Abstract

The adiabatic connection interaction strength interpolation (ISI)-like method provides a high-level expression for the correlation energy, being in principle exact in the weak-interaction limit, where it recovers the second-order G\"orling-Levy perturbation term, but also in the strong-interaction limit that is described by the strictly correlated electron approach. In this work, we construct the 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 $\leq$ 912 and for the non-relativistic noble atoms with Z $\leq$ 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.

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Lucian A. Constantin, Subrata Jana, Szymon Śmiga, Fabio Della Sala. 2023-09-28. Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas. https://arxiv.org/abs/2309.16430

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