A flexible and scalable scheme for mixing computed formation energies from different levels of theory

HIGHLIGHTS

• who: Ryan S. Kingsbury from the (UNIVERSITY) have published the paper: A flexible and scalable scheme for mixing computed formation energies from different levels of theory, in the Journal: (JOURNAL) of 25/08/2022
• what: As an alternative to naive mixing, the authors propose in this work a scheme to construct phase diagrams that mix calculations from different density functionals comprising a lower-fidelity, higher coverage, and a higher-fidelity, lower coverage set of calculations (here, PBE(+U) and r2SCAN) with minimal risk of distortion. After presenting the mixing scheme, the authors assess how a . . .
  

   

  

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