Quantum Embedding Theories

Abstract

In complex systems, it is often the case that the region of interest forms only one part of a much larger system. The idea of joining two different quantum simulations—a high level calculation on the active region of interest, and a low level calculation on its environment—formally defines a quantum embedding. While any combination of techniques constitutes an embedding, several rigorous formalisms have emerged that provide for exact feedback between the embedded system and its environment. These three formulations: density functional embedding, Green's function embedding, and density matrix embedding, respectively, use the single-particle density, single-particle Green's function, and single-particle density matrix as the quantum variables of interest.

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