aspuru-list July 2012

aspuru-list@lists.fas.harvard.edu

13 participants
28 discussions

[Aspuru-Guzik group list] John Parkhill's group meeting this Friday!

by Ryan Babbush

When: Tomorrow Friday July 13th from 2 to 3 PM Where: Cabot Division Room at Mallinckrodt What: John Parkhill is giving group meeting! A correlated-polaron electronic propagator: open electronic dynamics beyond the Born-Oppenheimer approximation ==================================== In this work we develop a theory of correlated many-electron dynamics dressed by the presence of a finite-temperature harmonic bath. Energy conversion and transport depend critically on the ratio of electron-electron coupling to bath-electron coupling, which is a fitted parameter if a phenomenological basis of many-electron states is used to develop an electronic equation of motion. Since the present work doesn’t appeal to any such basis, it avoids this ambiguity. The new theory produces a level of detail beyond the adiabatic Born-Oppenheimer states, but with cost scaling like the Born-Oppenheimer approach. While developing this model we have also applied the time-convolutionless perturbation theory to correlated molecular excitations for the first time. Resonant response properties are given by the formalism without phenomenological parameters. Example propagations with a developmental code are given demonstrating the treatment of electron-correlation in absorption spectra, vibronic structure, and decay in an open system. -- Ryan Babbush | PhD Student in Chemistry (949) 331-3943 | babbush(a)fas.harvard.edu Harvard University | Aspuru-Guzik Research Group 12 Oxford Street, Box 400 | Cambridge, MA 02138

11 years, 9 months

[Aspuru-Guzik group list] coffee and caramel candy by M104 printer

by Alejandro Perdomo-Ortiz

Help yourself some sweets from South America ;) -A -- Alejandro Perdomo-Ortiz Ph.D. Chemical Physics. Harvard University 12 Oxford St #482, Cambridge, MA, 02138. aperdomo(a)post.harvard.edu <perdomo(a)fas.harvard.edu>

11 years, 9 months

[Aspuru-Guzik group list] Course on quantum information!

by Alan Aspuru-Guzik

Dear all, This looks like a great *free* opportunity. I completely vouch for Umesh. The course is free. FYI. https://www.coursera.org/course/qcomp Alán Aspuru-Guzik | Associate Professor Harvard University | Department of Chemistry and Chemical Biology 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu

11 years, 9 months

[Aspuru-Guzik group list] Cookies in the Big Room

by Joey Goodknight

I grossly overbought cookies for the Fieser award lecture today... so now they're ours; come and get 'em! For dipping convenience, I'll put them next to the coffee machine ;) -Joey

11 years, 9 months

[Aspuru-Guzik group list] Theochem coordinator?

by Alan Aspuru-Guzik

Dear group members, Who is the group representative or ar the group representatives for the Theochem seminar series with MIT and BU? I would love to talk to you about seminars. Please send me an e-mail Alan Alán Aspuru-Guzik | Associate Professor Harvard University | Department of Chemistry and Chemical Biology 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu | http://about.me/aspuru

11 years, 10 months

[Aspuru-Guzik group list] Group meeting this Friday

by Ryan Babbush

Hello Everyone, This Friday Jenny will be presenting group meeting at the usual time and place (2pm, Division Room). Her talk is entitled "An atomistic, molecular and working view of the green sulfur bacteria’s light harvesting equipment". An abstract can be found below: Green sulfur bacteria (or chlorobaculum tepidum) is much admired (for some ad nauseam) for its ability to use efficiently in anaerobic photosynthesis the little light it encounters at 100 m below water level. As experimental discoveries are ubiquitously being made towards the structure of the equipment with which the bacteria harness and transfer this energy there is opportunity for theoretical models to also progress with this new information. We look at how classical (based on ab initio parameters for novel ‘ligands’) molecular dynamics (MD) can shed light on the construction and workings of this equipment. This is a top to bottom approach to see how MD can be useful towards understanding the progression of exciton dynamics in order to construct a full pathway from chlorosome to reaction centre, that either impersonates or improves upon that efficiency observed in nature. -- Ryan Babbush | PhD Student in Chemistry (949) 331-3943 | babbush(a)fas.harvard.edu Harvard University | Aspuru-Guzik Research Group 12 Oxford Street, Box 400 | Cambridge, MA 02138

11 years, 10 months

[Aspuru-Guzik group list] Utilizing redox-chemistry to elucidate the nature of exciton transitions in ...

by quebe

This looks like cool paper of our friends at MIT: Perhaps of interests to the excitonics fans in the group! Stephanie Sent to you by quebe via Google Reader: Utilizing redox-chemistry to elucidate the nature of exciton transitions in supramolecular dye nanotubes via Nature Chemistry by D. A. Vanden Bout on 7/1/12 Utilizing redox-chemistry to elucidate the nature of exciton transitions in supramolecular dye nanotubes Nature Chemistry. doi:10.1038/nchem.1380 Authors: D. M. Eisele, C. W. Cone, E. A. Bloemsma, S. M. Vlaming, C. G. F. van der Kwaak, R. J. Silbey, M. G. Bawendi, J. Knoester, J. P. Rabe & D. A. Vanden Bout The collective excited states (excitons) in supramolecular light-harvesting systems depend intimately on their structure and it is crucial to understand how these states interact. Now it is shown that simple redox chemistry can be used to address this fundamental question by simplifying the complex excitonic interactions in such multichromophoric systems. Things you can do from here: - Subscribe to Nature Chemistry using Google Reader - Get started using Google Reader to easily keep up with all your favorite sites

11 years, 10 months

[Aspuru-Guzik group list] attn.: new PhDs -- UC Berkeley Miller Fellowship

by Semion Saikin

http://millerinstitute.berkeley.edu/page.php?nav=11 ******************************************** Semion K. Saikin, PhD Department of Chemistry and Chemical Biology Harvard University 12 Oxford Street, Cambridge, MA 02138 email: saykin(a)fas.harvard.edu phone: (619)212-6649 ********************************************

11 years, 10 months

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aspuru-list July 2012