Self-consistent second-order Green’s function perturbation theory for periodic systems

Rusakov, Alexander A.; Zgid, Dominika

doi:10.1063/1.4940900

Title: Self-consistent second-order Green’s function perturbation theory for periodic systems

Journal Article · Wed Feb 03 00:00:00 EST 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4940900· OSTI ID:1843753

^[1]; Zgid, Dominika ^[1]

Univ. of Michigan, Ann Arbor, MI (United States)

Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green’s function methods capable of quantitatively describing weak and at least qualitatively strong correlations appear as promising candidates for computational treatment of periodic systems. We present a periodic implementation of temperature-dependent self-consistent 2nd-order Green’s function (GF2) method, where the self-energy is evaluated in the basis of atomic orbitals. Evaluating the real-space self-energy in atomic orbitals and solving the Dyson equation in k-space are the key components of a computationally feasible algorithm. We apply this technique to the one-dimensional hydrogen lattice — a prototypical crystalline system with a realistic Hamiltonian. Here, by analyzing the behavior of the spectral functions, natural occupations, and self-energies, we claim that GF2 is able to recover metallic, band insulating, and at least qualitatively Mott regimes. We observe that the iterative nature of GF2 is essential to the emergence of the metallic and Mott phases.

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Research Organization:: Univ. of Michigan, Ann Arbor, MI (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0010381; ER16391

OSTI ID:: 1843753

Alternate ID(s):: OSTI ID: 1236723

Journal Information:: Journal of Chemical Physics, Vol. 144, Issue 5; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 70 works

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