The Clean Energy Project researchers have published a paper in the journal Physical Chemistry Letters, giving an overview of their project to discover new materials for use in solar cells.
"The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid"
Lay Person Abstract:
The paper gives an overview of the Clean Energy Project from Harvard. It discusses the importance for finding carbon based materials that could harness the suns vast energy, potentially more economically. The process of generating chemical compound candidates using a computer is described. Various properties of the candidate compounds are calculated, primarily using the computational power of World Community Grid. The properties predicted by the computations contribute to a general scoring function which helps choose the few thousand best candidates for further study. A large number of references to related information is given along with mention of other more detailed papers written about this project.
Technical Abstract:
This Perspective introduces the Harvard Clean Energy Project (CEP), a theory-driven search for the next generation of organic solar cell materials. We give a broad overview of its setup and infrastructure, present first results, and outline upcoming developments. CEP has established an automated, high-throughput, in silico framework to study potential candidate structures for organic photovoltaics. The current project phase is concerned with the characterization of millions of molecular motifs using first-principles quantum chemistry. The scale of this study requires a correspondingly large computational resource, which is provided by distributed volunteer computing on IBM’s World Community Grid. The results are compiled and analyzed in a reference database and will be made available for public use. In addition to finding specific candidates with certain properties, it is the goal of CEP to illuminate and understand the structure-property relations in the domain of organic electronics. Such insights can open the door to a rational and systematic design of future high-performance materials. The computational work in CEP is tightly embedded in a collaboration with experimentalists, who provide valuable input and feedback to the project.
Access to Paper:
To view the paper, please click here.