A variational ab initio framework for electron and hole polarons that couples to all phonons, formulated as a nonlinear eigenvalue problem in Kohn-Sham and phonon bases and demonstrated on LiF and Li2O2 without supercells.
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Simulations of the 3D Hubbard-Holstein model at half-filling find antiferromagnetic and charge-ordered insulators separated by a first-order transition with no intervening metal, plus metallic bipolaronic states and pseudogap features at higher temperatures.
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Ab initio theory of polarons: formalism and applications
A variational ab initio framework for electron and hole polarons that couples to all phonons, formulated as a nonlinear eigenvalue problem in Kohn-Sham and phonon bases and demonstrated on LiF and Li2O2 without supercells.
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Magnetotransport and Phase competition in three-dimensional Hubbard-Holstein model at half-filling
Simulations of the 3D Hubbard-Holstein model at half-filling find antiferromagnetic and charge-ordered insulators separated by a first-order transition with no intervening metal, plus metallic bipolaronic states and pseudogap features at higher temperatures.