Type:
Journal
Description:
We present a nonempirical strategy to construct a correlation functional rooted in the Møller–Plesset (MP) adiabatic connection (AC) formalism for the strong-interaction regime, which satisfies both the weak- and strong-interaction limits and describes accurately the uniform electron gas (UEG) model. The functional is based on Hartree–Fock (HF) orbitals and employs only the UEG and helium atom as model systems; thus, it can be considered a nonempirical and nonlinear generalization of post-HF approaches based on the second-order perturbation theory (MP2) correlation. The functional describes the correlation of atoms with 1 mHa/electron accuracy, and it is also accurate for jellium surface energies. Accurate tests using a nearly complete basis set on diverse systems and properties (atomization/interaction energies, dispersion forces, and ionization potentials) have shown an excellent performance of the …
Publisher:
American Chemical Society
Publication date:
26 Mar 2025
Biblio References:
Volume: 16 Pages: 3378-3388
Origin:
The Journal of Physical Chemistry Letters