Enhancing first-principles simulations of complex solid-state ion conductors using topological analysis of procrystal electron density

HIGHLIGHTS

• who: Andrey Golov from the (UNIVERSITY) have published the research: Enhancing first-principles simulations of complex solid-state ion conductors using topological analysis of procrystal electron density, in the Journal: (JOURNAL) of 17/08/2022
• what: The authors implement a topological analysis of procrystal electron_density (TAPED) to compute the kinetic properties of ion conductors effectively and efficiently. The authors show that the approach can be calibrated to yield quantitative agreement with DFT-based NEB calculations by modeling two representative case systems (one solid electrolyte and one electrode material) for which high quality theoretical and experimental . . .
  

   

  

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