HIGHLIGHTS
- who: Christian Carbogno from the (UNIVERSITY) have published the article: Numerical quality control for DFT-based materials databases, in the Journal: (JOURNAL)
- what: The authors describe a first step for overcoming this unsatisfactory situation and show how errors for data stemming from DFT computations can be estimated. In the following, the authors evaluate and analyze the numerical errors arising in these different formalisms at various levels of precision (see sec. Predicting errors for binary and ternary systems Following the discussion of the errors in total and relative energies of elemental solids stemming from the basis . . .
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