The exact density functional for the ground-state energy is strictly self-interaction-free (i.e., orbitals demonstrably do not self-interact), but many approximations to it, inc...
We have studied systematically the chemical trends of the band-gap pressure coefficients of all group IV, III-V, and II-VI semiconductors using first-principles band-structure m...
First-principles total-energy calculations suggest that interstitial hydrogen impurity forms a shallow donor in SnO2, CdO, and ZnO, but a deep donor in MgO. We generalize this r...
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