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cond-mat.mtrl-sci2016
Achieving accurate ionization potential of semiconductors by the efficient Kohn-Sham scheme of density functional theory
Lin-Hui Ye
Despite of its huge successes in vast amount of applications, the Kohn-Sham scheme of density functional theory (DFT-Kohn-Sham) has not been able to get reliable ionization potenti…
cond-mat.mtrl-sci2015★ 6 cited
Accurate and efficient computation of the Kohn-Sham orbital kinetic energy density in the full-potential linearized augmented plane wave method
Lin-Hui Ye
The Kohn-Sham orbital kinetic energy density is one fundamental quantity for constructing meta-generalized grad…