A Bethe-Salpeter-style secular equation using DFPT phonons and electron-phonon matrix elements computes polaron wavefunctions, formation energies, and spectra seamlessly for large and small polarons in LiF and Li2O2 without supercells.
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A non-Gaussian variational ansatz computes 2D Fermi polaron ground-state energy, residue, and spectral functions, agreeing qualitatively with Monte Carlo while revealing oscillatory or relaxational dynamics to the molecular state.
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Polarons from first principles, without supercells
A Bethe-Salpeter-style secular equation using DFPT phonons and electron-phonon matrix elements computes polaron wavefunctions, formation energies, and spectra seamlessly for large and small polarons in LiF and Li2O2 without supercells.
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Efficient variational approach to the Fermi polaron problem in two dimensions, both in and out of equilibrium
A non-Gaussian variational ansatz computes 2D Fermi polaron ground-state energy, residue, and spectral functions, agreeing qualitatively with Monte Carlo while revealing oscillatory or relaxational dynamics to the molecular state.