Final Report Summary - EASE (Energy Transfer in Supramolecular Nanostructures)
In the present International Outgoing Fellowship project "Energy Transfer in Supramolecular Nanostructures" (EASE), I have combined - as the researcher in charge of the project, Dr. Marco Masia - a two-year stay in Prof. David Coker's group at Boston University, and a subsequent one-year stay in Prof. Irene Burghardt's group at Goethe University Frankfurt.
In the first year of activity the project has been carried out according to the workplan. In particular:
1. the peculiar properties of the Fenna-Matthews-Olson light harvesting complex have been studied. The results have been published in the Journal of Physical Chemistry B, vol. 117, pages 5510-5521, 2013.
2. a computer code implementing the Partially Linearized Density Matrix method developed in the Coker group has been prepared. It has been optimized to run on parallel computers and on state-of-the-art general purpose Graphical Processing Units.
3. I have improved my training by taking courses on C programming, Python, Matlab, GPU programming and Quantum computing. Some of them were taught at Boston University, and some other were taken as MOOCs.
4. I have attended the American Chemical Society conference in New Orleans in April and presented my results.
5. as Outreach activity, (i) I have appeared as featured Marie Curie Fellow on the EURAXESS-USA newsletter, (ii) I have been advertising the Marie Curie schemes in a meeting organized at the University of Omaha (Nebraska) in June, and (iii) I have written a contribution to a magazine of Italian expatriates.
During the second year of activity, all expected targets have been met. In particular:
1. a deep understanding of the role played by spectral densities, and on the correct way of assessing them, have been gained. The results are now being wrapped into two articles.
2. I have recently started a comparative study of the performance and accuracy of two ways of propagating the quantum dynamics: one method is the one used in Coker's group (Boston University), and the other is the one used in Burghardt group (Goethe University Frankfurt). This study will be continued during the last year of the fellowship.
3. I have attended two important conferences where I presented my results as oral contributions: "Congress of the International Society of Theoretical Chemical Physics" (Budapest, 23-31 August 2013), and "ESOF 2014" (Copenhagen, 20-26 June 2014).
4. As for the training, I have attended a German Course at the Goethe Institut in Boston (October-November 2013), an intensive course provided by the New England Section of the American Chemical Society on " Fostering Innovation" (December 2013). and a Professional Development Course at Harvard University on "Design Thinking" (April 2014).
5. I have actively made Outreach activity, by (i) giving oral presentations at the "Nature Carrer Expo" in Boston which was featured in the NatureJobs Blog (May 2014), and (ii) at ESOF 2014 (June 2014). Finally, (iii) I have been member of the scientific committee, co-organizer and chair of the EURAXESS-Share event "Broaden your Horizons! European-funded Research and North America" that took place in New York City (March 2014).
In the third year of activity the original project has been slightly modified from original plans. In fact, instead of studying polymer-CNT systems, a simpler approach has been devised. The goal was then set to characterize the properties of porphyrin-CNT systems, as many interesting experimental properties had been found for the last two years. To this end, the approach developed in the first two years of activity was no longer feasible. Thus the following steps where taken:
1- spectral densities of the porphyrin where computed using ab initio methods and the approach developed earlier by Prof Burghardt
2- the porphyrin and CNT transition where carefully studied with DFT calcuations
3- the electronic couplings where computed
4- MCTDH calculations for the quantum dynamics done, as well as ML-MCTDH calculations
5- the comparison of the MCTDH and PLDM methods
The results obtained so far show a disagreement with experimental time scales for the electronic transfer. At the end of the third year of activity we have found that a possible source of error is in step 3 and we are currently working on a better way of computing electronic couplings. During the third year of activity I have attended, upon invitation, a conference organized by BASF in Mannheim on "Smart Energy for a Sustainable Future" (March 2015).
In the first year of activity the project has been carried out according to the workplan. In particular:
1. the peculiar properties of the Fenna-Matthews-Olson light harvesting complex have been studied. The results have been published in the Journal of Physical Chemistry B, vol. 117, pages 5510-5521, 2013.
2. a computer code implementing the Partially Linearized Density Matrix method developed in the Coker group has been prepared. It has been optimized to run on parallel computers and on state-of-the-art general purpose Graphical Processing Units.
3. I have improved my training by taking courses on C programming, Python, Matlab, GPU programming and Quantum computing. Some of them were taught at Boston University, and some other were taken as MOOCs.
4. I have attended the American Chemical Society conference in New Orleans in April and presented my results.
5. as Outreach activity, (i) I have appeared as featured Marie Curie Fellow on the EURAXESS-USA newsletter, (ii) I have been advertising the Marie Curie schemes in a meeting organized at the University of Omaha (Nebraska) in June, and (iii) I have written a contribution to a magazine of Italian expatriates.
During the second year of activity, all expected targets have been met. In particular:
1. a deep understanding of the role played by spectral densities, and on the correct way of assessing them, have been gained. The results are now being wrapped into two articles.
2. I have recently started a comparative study of the performance and accuracy of two ways of propagating the quantum dynamics: one method is the one used in Coker's group (Boston University), and the other is the one used in Burghardt group (Goethe University Frankfurt). This study will be continued during the last year of the fellowship.
3. I have attended two important conferences where I presented my results as oral contributions: "Congress of the International Society of Theoretical Chemical Physics" (Budapest, 23-31 August 2013), and "ESOF 2014" (Copenhagen, 20-26 June 2014).
4. As for the training, I have attended a German Course at the Goethe Institut in Boston (October-November 2013), an intensive course provided by the New England Section of the American Chemical Society on " Fostering Innovation" (December 2013). and a Professional Development Course at Harvard University on "Design Thinking" (April 2014).
5. I have actively made Outreach activity, by (i) giving oral presentations at the "Nature Carrer Expo" in Boston which was featured in the NatureJobs Blog (May 2014), and (ii) at ESOF 2014 (June 2014). Finally, (iii) I have been member of the scientific committee, co-organizer and chair of the EURAXESS-Share event "Broaden your Horizons! European-funded Research and North America" that took place in New York City (March 2014).
In the third year of activity the original project has been slightly modified from original plans. In fact, instead of studying polymer-CNT systems, a simpler approach has been devised. The goal was then set to characterize the properties of porphyrin-CNT systems, as many interesting experimental properties had been found for the last two years. To this end, the approach developed in the first two years of activity was no longer feasible. Thus the following steps where taken:
1- spectral densities of the porphyrin where computed using ab initio methods and the approach developed earlier by Prof Burghardt
2- the porphyrin and CNT transition where carefully studied with DFT calcuations
3- the electronic couplings where computed
4- MCTDH calculations for the quantum dynamics done, as well as ML-MCTDH calculations
5- the comparison of the MCTDH and PLDM methods
The results obtained so far show a disagreement with experimental time scales for the electronic transfer. At the end of the third year of activity we have found that a possible source of error is in step 3 and we are currently working on a better way of computing electronic couplings. During the third year of activity I have attended, upon invitation, a conference organized by BASF in Mannheim on "Smart Energy for a Sustainable Future" (March 2015).