Studies on optimizing potential energy functions for maximal intrinsic hyperpolarizability

Abstract

We use numerical optimization to study the properties of (1) the class of one-dimensional potential energy functions and (2) systems of point charges in two-dimensions that yield the largest hyperpolarizabilities, which we find to be within 30% of the fundamental limit. We investigate the character of the potential energy functions and resulting wavefunctions and find that a broad range of potentials yield the same intrinsic hyperpolarizability ceiling of 0.709.