Embedding via the Exact Factorization Approach

TL;DR

This paper introduces a quantum electronic embedding method based on the exact factorization approach, enabling accurate calculation of many-electron systems by combining low-level and high-level computations on different system parts.

Contribution

It develops an embedding technique using the exact factorization approach that achieves high accuracy across various correlation regimes, improving upon existing methods.

Findings

Accurately computes ground-state energies in Hubbard chain models.

Effective across weakly and strongly correlated systems.

Utilizes low-level and high-level calculations for efficiency.

Abstract

We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in principle but the practical power lies in utilizing input from a low-level calculation on the entire system in a high-level method computed on a small fragment, as in other embedding methods. Here, the exact factorization approach is used to define an embedding Hamiltonian on the fragment. Various Hubbard chain models demonstrate that remarkably accurate ground-state energies are obtained over the full range of weak to strongly correlated systems.