Exact diagonalization solver for extended dynamical mean-field theory

Medvedeva, Darya; Iskakov, Sergei; Krien, Friedrich; Mazurenko, Vladimir V.; Lichtenstein, Alexander I.

doi:10.1103/PhysRevB.96.235149

Title: Exact diagonalization solver for extended dynamical mean-field theory

Journal Article · Fri Dec 29 00:00:00 EST 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.96.235149· OSTI ID:1544341

Medvedeva, Darya ^[1]; Iskakov, Sergei ^[2]; Krien, Friedrich ^[3]; Mazurenko, Vladimir V. ^[1]; Lichtenstein, Alexander I. ^[4]

Ural Federal Univ., Ekaterinburg (Russia). Theoretical Physics and Applied Mathematics Dept.
Ural Federal Univ., Ekaterinburg (Russia). Theoretical Physics and Applied Mathematics Dept.; Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Physics
Univ. of Hamburg (Germany). Inst. for Theoretical Physics
Ural Federal Univ., Ekaterinburg (Russia). Theoretical Physics and Applied Mathematics Dept.; Univ. of Hamburg (Germany). Inst. for Theoretical Physics

This paper presents an efficient exact diagonalization scheme for the extended dynamical mean-field theory and apply it to the extended Hubbard model on the square lattice with nonlocal charge-charge interactions. Our solver reproduces the phase diagram of this approximation with good accuracy. Details on the numerical treatment of the large Hilbert space of the auxiliary Holstein-Anderson impurity problem are provided. Benchmarks with a numerically exact strong-coupling continuous-time quantum Monte Carlo solver show better convergence behavior of the exact diagonalization in the deep insulator. Special attention is given to possible effects due to the discretization of the bosonic bath. We discuss the quality of real axis spectra and address the question of screening in the Mott insulator within extended dynamical mean-field theory.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1544341

Alternate ID(s):: OSTI ID: 1416444

Journal Information:: Physical Review B, Vol. 96, Issue 23; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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