Pushing the hyperpolarizability to the limit.
We use numerical optimization to find a one-dimensional potential energy function that yields the largest hyperpolarizability, which we find is within 30% of the fundamental limit. Our results reveal insights into the character of the potential energy functions and wave functions that lead to the largest hyperpolarizability. We suggest that donor-acceptor molecules with a conjugated bridge with many sites of reduced conjugation to impart conjugation modulation may be the best paradigm for making materials with huge hyperpolarizabilities that approach the fundamental limit.
Zhou
Juefei
J
Department of Physics and Astronomy, Washington State University, Pulman, Washington 99164-1814, USA.
Kuzyk
Mark G
MG
Watkins
David S
DS