Realistic exciton-phonon coupling is too weak for Dyakonov-Perel motional narrowing in MoS2; full-Brillouin-zone intervalley scattering shortens valley depolarization 3–4× to ~50 fs (300 K) and ~130 fs (10 K).
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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.
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.
citing papers explorer
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Exciton valley depolarization in monolayer MoS2: non-Markovian quantum dynamics, intervalley scattering, and the breakdown of the Dyakonov-Perel mechanism
Realistic exciton-phonon coupling is too weak for Dyakonov-Perel motional narrowing in MoS2; full-Brillouin-zone intervalley scattering shortens valley depolarization 3–4× to ~50 fs (300 K) and ~130 fs (10 K).
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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.