Self-consistent second-order Green’s function perturbation theory for periodic systems
- Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109 (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. 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.
- OSTI ID:
- 22493707
- Journal Information:
- Journal of Chemical Physics, Vol. 144, Issue 5; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory
Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory
Related Subjects
GENERAL PHYSICS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ALGORITHMS
CRYSTAL LATTICES
ELECTRON CORRELATION
GREEN FUNCTION
HAMILTONIANS
HYDROGEN
IMPLEMENTATION
ITERATIVE METHODS
ONE-DIMENSIONAL CALCULATIONS
PERIODICITY
PERTURBATION THEORY
SELF-ENERGY
SPECTRAL FUNCTIONS
TEMPERATURE DEPENDENCE