Using modified Hartree-Fock pseudopotentials for Cu core electrons eliminates propagated density errors, yielding accurate bandgaps and lattice constants across 50+ Cu semiconductors.
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Minimizing propagated density errors of atomic core-electron for simultaneously accurate bandgaps and lattice constants in closed-shell Copper semiconductors
Using modified Hartree-Fock pseudopotentials for Cu core electrons eliminates propagated density errors, yielding accurate bandgaps and lattice constants across 50+ Cu semiconductors.