Tools for Modeling & Simulation of Molecular and Nanomaterials for Optically Responsive Devices

Military applications for CBRNE/GWTO and C4ISR require R&D for materials to protect personnel and equipment. However, challenges remain in experimental synthesis and characterization of new materials, such as providing insight into observed properties for further advancement. Thus, it is essential to develop a predictive modeling and simulation approach that will not only provide a fundamental understanding, but also allow the a priori prediction properties of materials. Our propose phase I work is to develop, implement, and validate response methods for polarizability and hyperpolarizability in user friendly software that supports the task of developing new materials. Software implementation will be integrated in the GAMESS-US program that can effectively utilize massively parallel computers. This enables predictions of properties for materials to be carried out in an efficient manner. BENEFIT: Upon successful completion, software required for the designs of new NLO materials for will be available for distribution/commercialization. Industrial applications of the new software include 3D optical storage memory, confocal microscopy, second harmomic generation, and photodynamic therapy as cancer treatment.