A momentum-projected variational wavefunction with low-rank electron-phonon factorization yields a scalable, translationally invariant method for computing polaron binding energies and band structures in the thermodynamic limit.
εnk −E dD2(A, B)−Re{A nk} ∂EdD2(A, B) ∂Re{A nk} ! Dk + X νq ωνq|Bνq|2Dk+q + 2 Re (X ν′ gnnν′(k,0)B ∗ ν′0 Dk )# . (G4) ∂2EdD2 ∂Im{A nk}2 = 2⟨Ψ|Ψ⟩−1
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A Scalable Translationally Invariant Variational Theory of Ab Initio Polarons
A momentum-projected variational wavefunction with low-rank electron-phonon factorization yields a scalable, translationally invariant method for computing polaron binding energies and band structures in the thermodynamic limit.