THE HARVARD CLEAN ENERGY PROJECT - A VIRTUAL HIGH-THROUGHPUT SEARCH FRAMEWORK FOR NEW ORGANIC SOLAR CELL MATERIALS

摘要

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.