A Priori Design of Optimal Electro-Optic Materials for Laser Eye Protection

Abstract : The task of protecting soldier eyesight and battlefield optical sensors from potentially damaging effects of high-intensity light has stimulated interest in electro-optic (EO) materials such as EO chromophores inserted into polymeric material. A priori design of optimal EO chromophores of Army relevance requires the capability to calculate accurately both the linear absorption properties (in effect, the color) and non-linear optical (NLO) properties of EO chromophores. Here we discuss two major challenges for the computational methods used in EO materials research: 1) efficiency in exploring an extremely large space of possible EOmolecular architectures; and 2) accuracy of calculating ultraviolet-visible (UV-Vis) spectra. We show that the constrained inverse molecular design algorithm (cIMD) and the long-range corrected density functional method (LC-DFT) facilitate the discovery of new chromophores for Army applications.