Finding renewable energy materials one screensaver at a time
Roel S. S_nchez-Carrera1, firstname.lastname@example.org, Leslie Vogt2, email@example.com, Roberto Olivares-Amaya2, firstname.lastname@example.org, and Al_n Aspuru-Guzik2, email@example.com. (1) Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, MA 02138, (2) Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford St, Cambridge, MA 02138
Renewable energy technologies rely on materials with the ability to efficiently harness and transport energy from renewable sources. Recent advances in the field of computational chemistry have brought us closer towards an accurate prediction of the photovoltaic properties of a given molecular material even before experimental synthesis. However, scanning the vast chemical space in a single computer represents a difficult proposition. Working together with IBM's World Community Grid effort, we developed a screensaver (http://cleanenergy.harvard.edu), which allows individual users anywhere in the world to contribute their idle computer time to perform electronic structure calculations on combinatorial molecular libraries derived from fused aromatic molecules. The deployment of such a world-wide distributed computational engine has the potential to quickly find novel materials for the next generation of solar cells. The preliminary results of our combinatorial strategy will be presented. The preparation of a publicly available database of molecular structures and calculated properties will be also discussed.