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.
Ponc \'e , author E
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The TAHM method approximates temperature-dependent conductivity by thermally averaging the square of the density of states near the Fermi level obtained from ab initio MD simulations on five test systems.
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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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Temperature dependence of electronic conductivity from ab initio thermal simulation
The TAHM method approximates temperature-dependent conductivity by thermally averaging the square of the density of states near the Fermi level obtained from ab initio MD simulations on five test systems.