Disorder by design: a data-driven approach to amorphous semiconductors without total-energy functionals

HIGHLIGHTS

  • who: Dil K. Limbu from the DepartmentThe University have published the article: Disorder by design: A data-driven approach to amorphous semiconductors without total-energy functionals, in the Journal: Scientific Reports Scientific Reports
  • what: The principal aim of this paper is to demonstrate conclusively that an accurate structural solution for tetrahedral amorphous semiconductors can be obtained without the need for a total-energy functional or atomic forces but using diffraction data only, assisted by a few structural constraints. By developing an efficient constraint optimization scheme, within the framework of Monte Carlo methods, which scales linearly . . .

     

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