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cond-mat.mtrl-sci2026
Rationalizing defect formation energies in metals and semiconductors with semilocal density functionals
Jorge Vega Bazantes, Timo Lebeda, Akilan Ramasamy +4
The study of defects in materials is of utmost importance for technological applications and the design of new materials. In this work, we analyze the performance of density functi…
cond-mat.mtrl-sci2026
Meta-generalized gradient approximation made in the Hartree gauge
Yan Oueis, Akilan Ramasamy, James W. Furness +3
In density functional theory (DFT), exact constraints, fundamental mathematical properties of the exchange-correlation (XC) energy and its underlying XC hole, along with paradigm s…