Dear WCG users,

Thi s is a new year's message and status updated from the Harvard team. As you know, we launched this project in December 5. Since then, it has been almost a month, and we have amassed a great amount of data that will help us predict the structure and packing of solar cells made of organic molecules. When we launch the Q-Chem code (phase II) we will be able to combine these results with quantum mechanical calculations.

I want to briefly address a few of the points that have been made throughout the month on the forums.

- Work unit length and errors: Based on the results that we are receiving and together wtih IBM, we are building a predictive model of how long will calculations last, so we can distribute work units of reasonable time duration. Some of the work units will still need to go for long times, as we sometimes will require results from larger simulation cells. We have found some errors in some of the input files that we prepared for the initial batches. As we have analysed work units with errors, we have either removed or modified the subsequent input files to address the errors. Although it might be frustrating, during this first month you have been helping us fine-tune a complicated batch process that starts with a molecular structure in 2D representation all the way to a 3D simulation box. We expect that the number of erroneous units will be reduced dramatically in the next couple weeks sa we are implementing these changes together with IBM. Thank you again for allowing us to explore such a vast amount of materials in such a short time.

- Scientific goals: The calculations that we are doing with you are helping us to advance the understanding of the principles behind how organic solar cells assemble and transport electrons, holes and excitations. The search over many compounds is an adaptive one: The results from early calculations on the WCG will help guide the combinatorial search towards better compounds as the project continues. The valid results from the WCG calculations will be made available, it will take some time to analyse and process the data, but when it is presentable and useful, it will of course be provided to the community at large.

- Mac and Linux clients: We are Linux users ourselves (and one of us is a Mac user), so of course we are also waiting for the clients. The debugging process makes sure that we have great clients. Thank you to the IBM team for working so hard on these. As I understand, these are in beta testing right now.

- Phase II: We are starting to work with IBM on the quantum chemistry module. It will work in tandem with the molecular mechanics calculations to understand both the packing and the transport aspects of the materials. We expect to have both "Phase I" and "Phase II" calculations running at the same time, as they are complementary. Right now, we are running all our quantum calculations (a smaller number of what we could be able to do with WCG) in-house.

It is in our best interest to obtain good and exciting scientific results from this effort, and we hope to keep you updated in 2009 both here in the forums and in the http://cleanenergy.harvard.edu website under the "News" menu item.

Greetings and wishing you a great 2009,

The Clean Energy Project team.