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    The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
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    † Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138, United States
    ‡ Facultad de Química, Universidad Nacional Autónoma de México, México, DF 04510, México
    § Department of Chemistry, Haverford College, 370 Lancaster Avenue, Haverford, Pennsylvania 19041, United States
    Electronic address: [email protected] (J.H.); [email protected] (A.A.-G.).
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2011, 2, 17, 2241–2251
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    https://doi.org/10.1021/jz200866s
    Published August 22, 2011
    Copyright © 2011 American Chemical Society
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    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.

    Copyright © 2011 American Chemical Society

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    Cite this: J. Phys. Chem. Lett. 2011, 2, 17, 2241–2251
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