Levy-Lieb embedding of density-functional theory and its quantum kernel: Illustration for the Hubbard dimer using near-term quantum algorithms

Abstract

The constrained-search formulation of Levy and Lieb provides a concrete mapping from N-representable densities to the space of N-particle wave functions and explicitly defines the universal functional of density-functional theory. We numerically implement the Levy-Lieb procedure for a paradigmatic lattice system, the Hubbard dimer, using a modified variational quantum eigensolver approach. We demonstrate density variational minimization using the resulting hybrid quantum-classical scheme featuring real-time computation of the Levy-Lieb functional along the search trajectory. We further illustrate a fidelity-based quantum kernel associated with the density to pure-state embedding implied by the Levy-Lieb procedure and employ the kernel for learning observable functionals of the density. We study the kernel's ability to generalize with high accuracy through numerical experiments on the Hubbard dimer.