Embedding via the Exact Factorization Approach.

Phys Rev Lett

Department of Physics, Rutgers University, Newark, New Jersey 07102, USA.

Published: May 2020

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.

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http://dx.doi.org/10.1103/PhysRevLett.124.206401DOI Listing

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