Randomized trial demonstrates pseudopotential self-consistency in silicon, suggesting improved energy-band modeling.
The possibility of self-consistency within the pseudopotential method is demonstrated for Si. A smooth real-space model potential for Si⁴⁺ is shown to lead to a pseudopotential which is self-consistent with its pseudocharge density in the Hartree-Fock-Slater sense, and gives an energy-band spectrum whose optical gaps agree with experiment.
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Appelbaum et al. (1973) studied this question.
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