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Quantum Embedding Theories

2016; American Chemical Society; Volume: 49; Issue: 12 Linguagem: Inglês

10.1021/acs.accounts.6b00356

1520-4898

Qiming Sun, Garnet Kin‐Lic Chan,

Quantum and electron transport phenomena

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: it 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. Many excellent reviews exist covering these methods individually. However, a unified presentation of the different formalisms is so far lacking. Indeed, the various languages commonly used: functional equations for density functional embedding; diagrammatics for Green's function embedding; and entanglement arguments for density matrix embedding, make the three formulations appear vastly different. In this account, we introduce the basic equations of all three formulations in such a way as to highlight their many common intellectual strands. While we focus primarily on a straightforward theoretical perspective, we also give a brief overview of recent applications, and possible future developments.