Embedding via the Exact Factorization Approach

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...

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Bibliographic Details
Published in:Physical review letters 2020-05, Vol.124 (20), p.1-206401, Article 206401
Main Authors: Lacombe, Lionel, Maitra, Neepa T.
Format: Article
Language:English
Subjects:
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Embedding
Factorization
Physics
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Summary: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.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.124.206401