First-principles thousand-atom quantum dot calculations

A charge patching method and an idealized surface passivation are used to calculate the single electronic states of IV-IV, III-V, II-VI semiconductor quantum dots up to a thousand atoms. This approach scales linearly and has a 1000-fold speed-up compared to direct first-principles methods with a cost of eigenenergy error of about 20 meV. The calculated quantum dot band gaps are parametrized for future references.