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.
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A new algorithm applies Hubbard U corrections to electron-phonon g matrices via finite-displacement DFT+U, applied to 20% hole-doped LaNiO2 and strained RuO2, finding modest coupling increase insufficient for observed Tc in nickelates but stabilization and reduced coupling in ruthenates.
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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.
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Hubbard-$U$-corrected electron-phonon interactions in strongly correlated materials via the finite-displacement method
A new algorithm applies Hubbard U corrections to electron-phonon g matrices via finite-displacement DFT+U, applied to 20% hole-doped LaNiO2 and strained RuO2, finding modest coupling increase insufficient for observed Tc in nickelates but stabilization and reduced coupling in ruthenates.