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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2 Pith papers cite this work, alongside 272 external citations. Polarity classification is still indexing.
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Extended nearest-neighbor interactions in 2D lattice polarons generate dark impurity states with nontrivial internal structure beyond the usual attractive and repulsive branches.
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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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Lattice polarons with extended interactions
Extended nearest-neighbor interactions in 2D lattice polarons generate dark impurity states with nontrivial internal structure beyond the usual attractive and repulsive branches.