Modeling and Simulation for the Accelerated Development of Materials

The proliferation of lasers in industrial and military applications requires R&D for materials to protect against accidental and adversarial exposure to personnel and equipment. However, new and improved materials development is time consuming and evolutionary, and hence it is essential to develop a predictive modeling and simulation approach that will lead to accelerated design. Realistic material modeling and simulation will not only provide a fundamental understanding, but also allow the a priori prediction of spectral properties such as color and intensity, leading to a more rational design and an accelerated development. The realistic modeling of optical properties will be accomplished by developing and implementing methods to incorporate vibronic and solvent effects into coupled cluster (CC) methods and time-dependent density functional theory (TDDFT). The equations of motion (EOM)-CC methods provide consistently reliable access to excited states. However, these methods are generally very time-consuming. Thus, parallel local CC codes will be developed to improve the effective scaling of these methods. The new EOM-CC codes for predicting ground and excited state energies and properties will provide highly accurate benchmarks for the testing/developing of new and improved functionals for TDDFT.