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 apriori prediction of spectral properties such as color and intensity, leading to a more rational design and an accelerated development.

Under a recently awarded Phase II SBIR contract (FA8650-06-C-5421) titled “Modeling and Simulation for the Accelerated Development of Materials”, UES will be developing and implementing methods to incorporate vibronic and solvent effects into coupled cluster (CC) methods and time-dependent density functional theory (TDDFT) models.  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.

Please contact Dr. Kiet Nguyen (937-255-3808, ext. 3178) for further details.