Nonempirical Adiabatic Connection Correlation Functional from Hartree-Fock Orbitals.

ABSTRACT: 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 (atomizati

SUBMITTER: Constantin LA 

PROVIDER: S-EPMC11973921 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature