Abstract
We optimize the first and second intrinsic hyperpolarizabilities for a 1D piecewise linear potential dressed with Dirac delta functions for N noninteracting electrons. The optimized values fall rapidly for N>1, but approach constant values of βint=0.40, γint+=0.16, and γint−=−0.061 above N≳8. These apparent bounds are achieved with only two parameters with more general potentials achieving no better value. In contrast to previous studies, analysis of the Hessian matrices of βint and γint taken with respect to these parameters shows that the eigenvectors are well aligned with the basis vectors of the parameter space, indicating that the parameterization was well-chosen. The physical significance of the important parameters is also discussed.
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Funding Information
  • Research Corporation for Science Advancement (RCSA) (Cottrell Award)

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