Hello everybody,

We want to take a moment out of our busy research lives and give you a bit of an overview on what has been going on so far in the Clean Energy Project Phase 2 on World Community Grid. We hope you enjoy this little walk down memory lane and the summary of our achievements in the first two years. There is still a lot more to be done, but here is where we stand today.

Thanks to all your generous help we have by now collected 10 million unique results in 12,500 years of computing time. The former corresponds to 120 million individual density functional theory calculations - which is a rather incredible number. It is most likely of the same order of magnitude as all quantum chemistry calculations that have been run in the history of quantum chemistry!

In the course of CEP2 we have developed a powerful and versatile molecule library generator, and with our friends at IBM we have ported Q-Chem to the BOINC platform, which is the first time a quantum chemistry program package has been adapted to a distributed grid computing infrastructure. We set up our own project servers right here at Harvard and custom built storage arrays with a total capacity of about 350TB. From these, 250TB are already occupied with our CEP2 raw data archive. Together with our friends at FAS Research Computing we established a tape robot backup system for our precious results. We carefully designed electronic structure calculations for the grid and have implemented an automated, high-throughput software framework, which allows us to run these on an unprecedented scale.

We then created our project database called CEPDB. It uses a MySQL backend and - as far as we know - for the first time in a large-scale scientific project a Django management system. It is scheduled for public release by the end of the year. CEPDB not only contains the raw data but various means of analyzing and mining it with respect to performance parameters in organic photovoltaics. Many of the underlying tools were either developed from scratch or we teamed up with professional software companies - in particular from the drug discovery community - to interface CEPDB with some of the most sophisticated and cutting-edge programs available. It really now is the central information, analysis, and bookkeeping hub of the project.

In addition to our computational results we have compiled a huge collection of experimental data from the scientific literature, which will also be available to the community through CEPDB. In our own research it is used for an innovative data calibration scheme as well as for the parameterization of different models for the prediction of key properties of high-performance plastic solar cell materials. We have been pioneering several new modeling approaches in the context of computational materials science using strategies from cheminformatics, pattern recognition, and machine learning.

Based on the CEP data and our modeling tools we have generated candidate lists for our various experimental collaborators, e.g., for top open-circuit voltage and short circuit current density according to our early descriptor models, and low-bandgap semiconductor candidates according to our quantum chemistry screening. We have also been a go-to group for more detailed studies of candidate compounds which has for example lead to the synthesis and characterization of a compound we predicted, which shows the second highest hole mobility that has ever been reported. At the same time we have been providing partners in the theory community with data, e.g., for benchmarking or the creation of new methods.

We have also been very busy in assorted outreach efforts to promote our project but also more generally the larger scientific enterprise. The positive feedback from you has been overwhelming. The work of CEP2 was highlighted on numerous conferences and seminars, and in particular as one of the flagship projects of the White House Materials Genome Initiative.

So, as you see, we've been very busy - even if it's not always that apparent from the outside. Many pioneering developments for computational materials science have been happening in CEP2, and it all would not have been possible without you! Thank you so much for your enthusiasm and support, and we hope that you will stay with us for another while. You guys and gals are awesome - keep crunching!

Best wishes from

Your Harvard Clean Energy Project team