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  • Start: G (k,ω) z (I) - (H (k) ) - (Σ)

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    Dedi Prakasa
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    This document outlines an algorithm to calculate the self-energy matrix and optical conductivity of a material. It begins with an initial guess of the self-energy matrix and determines if the system is finite or extended. It then calculates the one-particle Green's function and checks for convergence, iterating to update the self-energy until converged. Upon convergence, it computes the optical conductivity using the Kubo formula and Kramers-Kronig relation.

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    Flow chart of self consistent algorithms

    Original Title

    Flow

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    This document outlines an algorithm to calculate the self-energy matrix and optical conductivity of a material. It begins with an initial guess of the self-energy matrix and determines if the system is finite or extended. It then calculates the one-particle Green's function and checks for convergence, iterating to update the self-energy until converged. Upon convergence, it computes the optical conductivity using the Kubo formula and Kramers-Kronig relation.

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    3 views1 page

    Start: G (k,ω) z (I) - (H (k) ) - (Σ)

    Uploaded by

    Dedi Prakasa
    This document outlines an algorithm to calculate the self-energy matrix and optical conductivity of a material. It begins with an initial guess of the self-energy matrix and determines if the system is finite or extended. It then calculates the one-particle Green's function and checks for convergence, iterating to update the self-energy until converged. Upon convergence, it computes the optical conductivity using the Kubo formula and Kramers-Kronig relation.

    Copyright:

    © All Rights Reserved
    Download as DOCX, PDF, TXT or read online from Scribd
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    of 1

    Start

    Give initial guess of


    the self-energy matrix [Σ]

    Extended
    Finite or Extended?

    Finite

    [G(k,ω)] = [z[I] – [H0(k)] - [Σ]]-1

    [G(ω)] = -1/N Σk[G(k,ω)]

    [G(ω)] = [z[I] – [H0] - [Σ]]-1

    Yes
    Convergent G(ω)?

    No Calculate σ1 using
    Kubo formula
    PDOSi(ω) = -1/π ImGi(ω)

    Calculate σ2 using
    [Σcalc] Kramers-Kronig relation

    Δ = |[Σcalc] - [Σ]| Calculate ε(ω) and LF(ω)

    No Yes
    Convergent?
    Finish

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