The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
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DOI：
10.1021/jz200866s
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发表时间：
2011-09-01
影响因子：
5.7
通讯作者：
Aspuru-Guzik, Alan
中科院分区：
文献类型：
--
作者：
Hachmann, Johannes;Olivares-Amaya, Roberto;Aspuru-Guzik, Alan
本文介绍了哈佛清洁能源项目（CEP），这是一个理论驱动的下一代有机太阳能电池材料的研究。我们对其设置和基础设施进行了广泛的概述，提出了第一批结果，并概述了即将到来的发展。CEP已经建立了一个自动化的，高通量的，在硅片框架，以研究有机光致发光的潜在候选结构。目前的项目阶段涉及使用第一性原理量子化学表征数百万个分子基序。这项研究的规模需要相应的大计算资源，这是由IBM的世界社区网格上的分布式志愿者计算提供。结果将在参考数据库中汇编和分析，并将提供给公众使用。除了找到具有某些性质的特定候选物外，CEP的目标是阐明和理解有机电子学领域中的结构性质关系。这些见解可以为未来高性能材料的合理和系统设计打开大门。CEP中的计算工作紧密地嵌入到与实验人员的合作中，他们为项目提供了有价值的输入和反馈。
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.