Author

S. Levchenko

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Preprint Sep 2026

Pseudo-hybrid density functional ACBN0 for Hubbard $U$ correction in a numeric atom-centered orbital basis

We present a formulation and implementation of the Agapito-Curtarolo-Buongiorno Nardelli (ACBN0) pseudo-hybrid density functional in a numeric atom-centered orbital basis. The method is realized in the all-electron, full-potential electronic-structure package FHI-aims. The implementation uses a L\"owdin-orthogonalized...

S. A. Artiukova, Ilia M. Odud, S. Levchenko · 0 citations

Jul 2026

Functional machine learning modeling of electronic bandgap.

We present a systematic study of how functional classification of electronic bandgaps improves subsequent machine learning modelings in a group of more than ten thousand semiconductors and insulators. In this regard, we utilize a homemade Python package, MatFeaLib, for systematic generation of 518 descriptors combining...

Samira Baninajarian, S. J. Hashemifar, Saeid Abedi et al. · Journal of Chemical Physics · 0 citations