Embedding via the Exact Factorization Approach

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.

arXiv comment5 pages, 2 figures

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• Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals
• A unified density-matrix functional construction of quantum baths in density matrix embedding theory beyond the mean-field approximation
• Unitary transformations within density matrix embedding approaches: A novel perspective on the self-consistent scheme for electronic structure calculation
• Fragment quantum embedding using the Householder transformation: a multi-state extension based on ensembles
• Local Potential Functional Embedding Theory of Molecular Systems: Localized Orbital-Based Embedding from an Exact Density-Functional Perspective
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