Coupled-cluster impurity solvers for dynamical mean-field theory

2019/05/31 by Tianyu Zhu, Carlos A. Jiménez-Hoyos, Carlos A. Jimenez-Hoyos +4 · 2 citations
Mathematics · Physics and Astronomy · #Cluster (spacecraft) #Computer science #Convergence (economics) #Coupled cluster #Density functional theory #Discretization #Dynamical mean field theory #Field (mathematics) #Hubbard model #Impurity #Mathematical analysis #Mathematical optimization #Mathematics #Mean field theory #Molecule #Physics #Physics of Superconductivity and Magnetism #Quantum and electron transport phenomena #Quantum mechanics #Solver #Statistical physics #Strong Light-Matter Interactions #cond-mat.str-el #physics.chem-ph

paper · pdf · doi:10.1103/physrevb.100.115154

published as Phys. Rev. B 100, 115154 (2019) · 9 pages, 5 figures

arxiv created 2019/08/19 · openalex publication_date 2019/09/26 · arxiv updated 2019/10/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

We describe the use of coupled-cluster theory as an impurity solver in dynamical mean-field theory (DMFT) and its cluster extensions. We present numerical results at the level of coupled-cluster theory with single and double excitations (CCSD) for the density of states and self-energies of cluster impurity problems in the one- and two-dimensional Hubbard models. Comparison to exact diagonalization shows that CCSD produces accurate density of states and self-energies at a variety of values of U/t and filling fractions. However, the low cost allows for the use of many bath sites, which we define by a discretization of the hybridization directly on the real frequency axis. We observe convergence of dynamical quantities using approximately 30 bath sites per impurity site, with our largest 4-site cluster DMFT calculation using 120 bath sites. We suggest that coupled-cluster impurity solvers will be attractive in ab initio formulations of dynamical mean-field theory.

Citations

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