Embedding via the Exact Factorization Approach

Phys Rev Lett. 2020 May 22;124(20):206401. doi: 10.1103/PhysRevLett.124.206401.

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 defines an embedding Hamiltonian on the fragment. Various Hubbard models demonstrate that remarkably accurate ground-state energies are obtained over the full range of weak to strongly correlated systems.