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Giustino ,\ 10.1103/RevModPhys.89.015003 journal journal Rev

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Ab initio theory of polarons: formalism and applications

cond-mat.mtrl-sci · 2019-06-20 · unverdicted · novelty 7.0

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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