Journal
PHYSICAL REVIEW LETTERS
Volume 124, Issue 20, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.124.206401
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Funding
- U.S. National Science Foundation [CHE-1940333]
- Department of Energy Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences [DE-SC0020044]
- U.S. Department of Energy (DOE) [DE-SC0020044] Funding Source: U.S. Department of Energy (DOE)
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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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