We have introduced the Harvard Clean Energy Project (http://cleanenergy.molecularspace.org), which is concerned with the computational discovery and development of new materials for carbon-based photovoltaics. Its virtual high-throughput infrastructure allows us to study millions of molecular candidates using first-principles quantum chemistry. So far, we have characterized 3 million compounds in 200 million density functional theory calculations. Our vast compilation of computational data (augmented with experimental data from the literature) is assembled in a massive reference database called the Clean Energy Project Database (CEPDB, www.molecularspace.org/explore/). It is publicly accessible and allows researchers to readily identify candidates with specific property combinations. This on-demand access to compounds with desired sets of parameters makes it a valuable tool to find tailored candidates for the applications in renewable energy technology.

Harvard Clean Energy Project: A virtual high-throughput search framework for new organic solar cell materials

248th National Meeting (2014)

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