Extracting Knowledge from DFT: Experimental Band Gap Predictions Through Ensemble Learning
نویسندگان
چکیده
منابع مشابه
An efficient method of DFT/LDA band-gap correction
It has been shown that the underestimated by DFT/LDA(GGA) band-gap can be efficiently corrected by an averaging procedure of transition energies over a region close to the direct band-gap transition, which we call the ∆(EIG) method (the differences in the Kohn–Sham eigenvalues). For small excitations the averaging appears to be equivalent to the ∆(SCF) approach (differences in the self-consiste...
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ژورنال
عنوان ژورنال: Integrating Materials and Manufacturing Innovation
سال: 2020
ISSN: 2193-9764,2193-9772
DOI: 10.1007/s40192-020-00178-0