First-principles screening and design of organic photovoltaic materials on the World Community Grid

Organic solar cells are one of the promising approaches to ubiquitously establishing renewable energy sources; alas the necessary 10% energy conversion efficiency remains elusive. We present the Harvard Clean Energy Project (CEP, http://cleanenergy.harvard.edu) which is concerned with the screening and design of organic photovoltaics (and organic electronics in general) by means of first-principles computational quantum chemistry. We use modern DFT to assess the quality of candidate structures and systematically improve upon these based on the gathered understanding of structure-property relations. The CEP is a high-throughput investigation which utilizes the massive computational resource of the IBM World Community Grid, which will allow us to characterize 1-2 million molecules of interest in the course of the next year. We address the combinatorial generation of our molecular library, our database, workflow organization and automation, data calibration and cheminformatics analysis, and the closure of the development cycle provided by our experimental collaborators.