2008/10/28 by H. Ishida, A. Liebsch · 29 citations
Materials Science · Mathematics · Physics and Astronomy · #Basis (linear algebra) #Computer science #Condensed matter physics #Dynamical mean field theory #Electron #Electronic and Structural Properties of Oxides #Embedding #Field (mathematics) #Geometry #Heterojunction #Hubbard model #Magnetic and transport properties of perovskites and related materials #Mathematics #Physics #Physics of Superconductivity and Magnetism #Pure mathematics #Quantum mechanics #Statistical physics #Substrate (aquarium) #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.79.045130
published in Physical Review B 79(4) (American Physical Society) · 8 pages, 4 figures; typos corrected
arxiv created 2008/10/28 · openalex publication_date 2009/01/29 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We present an embedding approach based on localized basis functions which permits an efficient application of the dynamical mean-field theory (DMFT) to inhomogeneous correlated materials, such as semi-infinite surfaces and heterostructures. In this scheme, the semi-infinite substrate leads connected to both sides of the central region of interest are represented via complex energy-dependent embedding potentials that incorporate one-electron as well as many-body effects within the substrates. As a result, the number of layers which must be treated explicitly in the layer-coupled DMFT equation is greatly reduced. To illustrate the usefulness of this approach, we present numerical results for strongly correlated surfaces, interfaces, and heterostructures of the single-band Hubbard model.