Abstract:
This talk will provide a brief introduction to the goals of the DOE SciDAC Partnership "Charge Transfer and Charge Transport in Photoactivated Systems: Developing Electron-Correlated Methods for Excited State Structure and Dynamics in the NWChem Software Suite" followed by a detailed discussion of the computational challenges encountered when modeling chromopheres in complex systems.  Predictive modeling for these systems must take account of chromophore solvation, aggregation, and felxibility and involves selecting minimal sets of representative configurations drawn from large-scale simulations.  The selection of configurations involves mathematical and algorithmic issues not usually tackled by the computational chemistry community: how to design  a rigorous fitness function, how to efficiently select configurations based on the fitness function, and how to quantify the uncertainty introduced by the selection procedure.