$N$-representability of the Jastrow wave function pair density of the lowest-order

TL;DR

This paper establishes sufficient conditions for the N-representability of the lowest-order Jastrow pair density, enabling better constraints and procedures for selecting correlation functions in density functional calculations.

Contribution

It derives the sufficient conditions for N-representability of LO-Jastrow pair densities and proposes a concrete method to find suitable correlation functions.

Findings

Derived explicit N-representability conditions.

Provided a practical procedure for selecting correlation functions.

Enhanced the theoretical foundation for Jastrow wave function-based density functional methods.

Abstract

We have recently proposed a density functional scheme for calculating the ground-state pair density (PD) within the Jastrow wave function PDs of the lowest-order (LO-Jastrow PDs) [M. Higuchi and K. Higuchi, Phys. Rev. A \textbf{75}, 042510 (2007)]. However, there remained an arguable problem on the $N$-representability of the LO-Jastrow PD. In this paper, the sufficient conditions for the $N$-representability of the LO-Jastrow PD are derived. These conditions are used as the constraints on the correlation function of the Jastrow wave function. A concrete procedure to search the suitable correlation function is also presented.