English

Maximizing the hyperpolarizability of 1D potentials with multiple electrons

Chemical Physics 2016-08-24 v1

Abstract

We optimize the first and second intrinsic hyperpolarizabilities for a 1D piecewise linear potential dressed with Dirac delta functions for NN non-interacting electrons. The optimized values fall rapidly for N>1N>1, but approach constant values of βint=0.40\beta_{int}=0.40, γint+=0.16\gamma_{int}^{+}=0.16 and γint=0.061\gamma_{int}^{-}=-0.061 above N8N\gtrsim8. These apparent bounds are achieved with only 2 parameters with more general potentials achieving no better value. In contrast to previous studies, analysis of the hessian matrices of βint\beta_{int} and γint\gamma_{int} taken with respect to these parameters shows that the eigenvectors are well aligned with the basis vectors of the parameter space, indicating that the parametrization was well-chosen. The physical significance of the important parameters is also discussed.

Keywords

Cite

@article{arxiv.1602.05246,
  title  = {Maximizing the hyperpolarizability of 1D potentials with multiple electrons},
  author = {Christopher J. Burke and Joseph Lesnefsky and Rolfe G. Petschek and Timothy J. Atherton},
  journal= {arXiv preprint arXiv:1602.05246},
  year   = {2016}
}

Comments

14 pages, 5 figures

R2 v1 2026-06-22T12:51:49.441Z