Local-density-derived semiempirical nonlocal pseudopotentials for InP with applications to large quantum dots

In the same way that atomic calculations have been used previously to extract bare ionic pseudopotentials, self-consistent bulk calculations can be used to construct screened atomic pseudopotentials

In the same way that atomic calculations have been used previously to extract bare ionic pseudopotentials, self-consistent bulk calculations can be used to construct screened atomic pseudopotentials

By solving a set of linear equations, we extract from these crystalline potentials the corresponding screened atomic 'spherical LDA' potentials vSLDAα>(|q|) for sites α=In or P

In combination with the nonlocal part of the usual LDA pseudopotentials, these SLDA potentials give band structures and wave functions that are virtually indistinguishable from the self-consistent LDA results for bulk InP

Because only small changes in the potential suffice to fit the bands to experimental results, the wave functions remain virtually unchanged relative to those in the original LDA calculation

Since the resulting pseudopotentials are 'soft', they can be applied within a plane-wave basis in combination with a Gaussian correction to large systems for which LDA calculations are prohibitively expensive

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