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20242026
most citedComputing band gaps of periodic materials via sample-based quantum diagonalization

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cond-mat.mtrl-sci2026

A data-driven approach for systematic correction of electronic bandgaps

Pamela C. Carvalho, Asa Marif, Erna K. Delczeg-Czirjak +3

We demonstrate that a single machine-learning correction, applied to bandgaps from density functional theory calculations with two of the most frequently used energy functionals, r…