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DTSTART:20120326T113000
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URL:https://murmitoyen.com/events/vanille/udem/detail/106613
LOCATION:Université de Montréal - Pavillon J.-Armand-Bombardier\, 5155\, 
 chemin de la rampe \, Montréal\, QC\, Canada\, H3T 2B2
SUMMARY:The Harvard Clean Energy Project: An automated\, high-throughput\, 
 first-principles screening of organic photovoltaics on the World Community
  Grid
DESCRIPTION:Johannes Hachmann\, Department of Chemistry and Chemical Biolog
 y\, Harvard UniversityI will introduce the Harvard Clean Energy Project (C
 EP) which is concerned with the in situ screening and design of carbon-bas
 ed photovoltaics. Plastic solar cells are one of the promising approaches 
 to ubiquitously establishing a source of renewable energy and providing ba
 sic electricity to rural areas in undeveloped countries. The necessary 10-
 15% energy conversion efficiency and lifetime to make this technology comm
 ercially viable has\, however\, not been achieved yet. CEP has established
  an automated\, high-throughput framework to study millions of potential c
 andidate structures. Our current work is focused on the relevant molecular
  properties of these candidates\, in their own right or as polymer buildin
 g blocks. We use first principles density functional theory and ideas from
  cheminformatics to characterize molecular motifs and assess their quality
  with respect to applications as electronic materials. In addition to find
 ing specific structures 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\, sy
 stematic\, and accelerated development of future high-performance material
 s. CEP is a large-scale investigation which utilizes the massive computati
 onal resource of IBM’s World Community Grid (www.worldcommunitygrid.org)
 . In collaboration with IBM we have ported the Q-Chem program package to t
 he BOINC environment for distributed\, grid-based use on volunteer hosts. 
 In this context\, it is deployed as a screensaver application harvesting i
 dle computing time on donor machines\, similar to the seti@home\, qmc@home
 \, or folding@home projects. This cyberinfrastructure paradigm has already
  allowed us to characterize 5.5 million molecules of interest in about 65 
 million DFT calculations. The results are compiled and analyzed in an exte
 nsive reference database and will be made available for public use in 2012
 . Our presentation addresses the project organization and workflow\, data 
 mining\, analysis\, and scoring\, as well as promising molecular motifs wh
 ich have emerged from CEP so far.Séminaires du RQMP – Versant Nord
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