aspuru-list November 2017

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23 participants
58 discussions

[Aspuru-Guzik Group List] Visit of Leslie Vogt-Maranto tomorrow

by Florian Hase

Hi everyone, we will have Leslie Vogt-Maranto visiting our group tomorrow (https://wp.nyu.edu/tuckerman_group/current/dr-leslie-vogt-maranto/). Leslie is a former PhD student of the group and currently an assistance research scientist with Mark Tuckerman at NYU. Her current research focuses on enhanced sampling molecular dynamics techniques for crystalline polymorhps and machine learning for molecular dynamics. Leslie will give a seminar at 11 am tomorrow in M-217. Please let me know if you are interested in meeting with her. I still have a few open slots in the morning. Cheers Flo

6 years, 5 months

[Aspuru-Guzik Group List] FW: January 2018- RCR Open Registration

by Negron, Felixander

From: ccb_faculty_staff-bounces(a)lists.fas.harvard.edu [mailto:ccb_faculty_staff-bounces@lists.fas.harvard.edu] On Behalf Of Bean, Elizabeth Ann Sent: Tuesday, November 07, 2017 11:26 AM To: #List-CCB-Faculty_Staff <faculty_staff(a)chemistry.harvard.edu> Cc: Hanna, Ryan <ryan_hanna(a)chemistry.harvard.edu>; Deluca, Danielle <danielle_deluca(a)fas.harvard.edu>; Bompane, Ricky J <rjbompane(a)fas.harvard.edu>; Smith, Jarvis L <j_smith(a)chemistry.harvard.edu> Subject: [CCB_Faculty_Staff] FW: January 2018- RCR Open Registration Hi everyone, Please see the notice below and forward to postdocs in your groups. Best, Liz Liz Bean 617-384-8422 bean(a)chemistry.harvard.edu<mailto:bean@chemistry.harvard.edu> From: ras-fridays-list-bounces(a)lists.fas.harvard.edu<mailto:ras-fridays-list-bounces@lists.fas.harvard.edu> [mailto:ras-fridays-list-bounces@lists.fas.harvard.edu] On Behalf Of Research Administration Services (RAS) Fridays Mailing List Sent: Tuesday, November 07, 2017 9:03 AM To: ras-fridays-list(a)lists.fas.harvard.edu<mailto:ras-fridays-list@lists.fas.harvard.edu> Subject: [Ras-fridays-list] January 2018- RCR Open Registration ________________________________ January 2018 COURSE: Responsible Conduct of Research (RCR) This course fulfills the National Science Foundation and National Institutes of Health requirements for formal Responsible Conduct of Research instruction. For NIH: All undergraduates, graduate students, postdoctoral fellows, and junior faculty supported by early career awards and training grants. For NSF: NSF expects institutions to be able to verify that those students (undergraduates and graduates) and postdoctoral researchers who receive NSF funds (support from salary and/or stipends to conduct research on NSF grants) will obtain RCR training. Please share this information with any potential grantees and their Departments Chairs that may fit with these requirements. January 16th & 17th - 12:30 pm to 5:00 pm Location: Northwest Labs - Room, B101 52 Oxford Street Cambridge, MA For more information, please see RCR course website <https://research.fas.harvard.edu/responsible-conduct-research-course#agency…> . To register follow the link below: https://trainingportal.harvard.edu/Saba/Web_spf/NA1PRD0068/common/leclassvi… (Non-Harvard students and staff are welcome to register, free of charge!) Please contact Melissa Miranda at miranda(a)fas.harvard.edu<mailto:miranda@fas.harvard.edu> for more details) ________________________________ To be added to the RAS Mailing list click here: https://lists.fas.harvard.edu/mailman/listinfo/ras-fridays-list RAS Monthly Meetings and Events: http://research.fas.harvard.edu/calendar Research Administration Services Faculty of Arts and Sciences Harvard University 1414 Massachusetts Ave., 2nd Floor Cambridge, MA 02138 http://research.fas.harvard.edu [cid:image002.png@01D0EEED.63E97B10]

6 years, 5 months

[Aspuru-Guzik Group List] Excitonics Subgroup Meeting Now

by Siria Serrano

Everyone, There is an Excitonics SubGroup Meeting happening now but no one is here. Please make your way over. Siria -- *Siria Serrano* *Faculty Assistant* *Aspuru-Guzik Group* *Harvard University **Department of Chemistry and Chemical Biology* *12 Oxford St. M 136* *Cambridge, MA 02138* *P:** (617) 496-1716 <%28617%29%20496-1716>** F: **617-496-9411 <617-496-9411>*

6 years, 5 months

[Aspuru-Guzik Group List] [qip] Fwd: [Lnsfaculty] [Lns-seminars] Nuclear and Particle Physics Colloquium Monday, November 6

by Aram Harrow

Dear quanta, Here is a field-theory talk that uses quantum information to get some physical constraints. I'm not sure what the speaker means by 'quantum information' but I know that strong subadditivty has been used in similar settings. ---------- Forwarded message ---------- From: Nicole Amanda Laraia <ndillie(a)mit.edu> Date: Thu, Nov 2, 2017 at 3:59 PM Subject: [Lnsfaculty] [Lns-seminars] Nuclear and Particle Physics Colloquium Monday, November 6 To: [image: cid:945F1333-452E-4BB0-994E-E815014C1458] *Nuclear and Particle Physics Colloquium (NPPC)* *Monday, November 6,** 2017* 4:00 PM Kolker Room (26-414) *(refreshments served at 3:30PM)* *Bounding Negative Energy Density with Causality and Quantum Information* *Tom Faulkner— University of Illinois* *Abstract:* Negative energy density can arise naturally in Quantum Field Theory. However too much of it can lead to pathological spacetimes when coupling the theory to gravity. In this talk I will discuss conjectured bounds on negative energy density and sketch very recent general proofs of these bounds. The methods we use combine causality considerations with concepts taken from quantum information theory. http://web.mit.edu/lns/news/n <http://web.mit.edu/lns/news/nuclear.html>u clear.html <http://web.mit.edu/lns/news/nuclear.html> _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

6 years, 5 months

[Aspuru-Guzik Group List] [qip] group meeting tomorrow

by Aram Harrow

Dear quanta, We will meet tomorrow at the usual time and place (6-310, 11am). Scott Aaronson is here and will tell us about some of his recent results. aram _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

6 years, 5 months

[Aspuru-Guzik Group List] Excitonics Seminar: Robert Alicki, TOMORROW, Nov 2, at 3 pm, RM 36-428

by Catherine M Bourgeois

Please post and forward to your groups: [cid:image001.jpg@01D352FB.69091C30] CENTER FOR EXCITONICS SEMINAR SERIES presents<http://www.rle.mit.edu/excitonics/>: Self-oscillations in Photovoltaic, Thermoelectric and Fuel Cells November 2, 2017 at 3 pm/36-428 Robert Alicki Gdansk University/ Theoretical and Mathematical Physics [http://www.rle.mit.edu/excitonics/wp-content/uploads/2017/10/aliki.jpg] A standard textbook picture of photovoltaic/thermoelectric /fuel cells and biological engines ( e.g. proton pump) assumes a direct transformation of light, heat or chemical energy into electric current. However, this scheme is inconsistent with the basic principles of electrodynamics and thermodynamics. To solve this problem the mechanism of collective electric charge self-oscillations fed by a constant energy supply controlled by a feedback mechanism , has been proposed. These coherent oscillations play a role of a piston pumping electrons and holes against the gradient of electrochemical potential. A simple analog system - a steam engine used to propel the so-called "putt-putt boat" - is used to illustrate the physics of work generation in the discussed conversion engines (see [1] and references therein). The basic qualitative prediction of this model are: a) existence of oscillating component in a charge separation dynamics, b) emission of long-wave radiation (THz radiation for semiconductor solar cells) produced by the oscillating component, c) enhancement of photocurrent by resonant external long-wave radiation. The recent experiments with organic photovoltaic materials illuminated by laser pulses exhibit the phenomena a) and c) [2] [3] strongly supporting our theory. [1]R. Alicki , D. Gelbwaser-Klimovsky and A. Jenkins, A thermodynamic cycle for the solar cell, Ann.Phys. 378 , 71 (2017), [2]A. De Sio et. al. , Tracking the coherent generation of polaron pairs in conjugated polymers, Nat. Commun. 13742 (2016), [3]A. Bakulin et. al., Mode-selective vibrational modulation of charge transport in organic electronic devices, Nat.Commun. 8880 (2015) Robert Alicki received his MS in 1974, PhD in 1977 and was a postdoctoral research assistant from 1974-77 at the University of Gdansk. In 1977 he became an Assistant Professor and in 1994 received his full professorship at Gdansk. He is the recipient of numerous awards and fellowships from across the globe and has authored and co-authored about 120 publication and co-author of 2 monographs: "Quantum Dynamical Semigroups and Applications", Springer, Berlin 1987, II edition 2007 (with K. Lendi); "Quantum Dynamical Systems", Oxford University Press, 2001 (with M. Fannes). Research activity is devoted to mathematical physics , nonequilibrium statistical mechanics, quantum open systems, quantum dynamical systems, quantum thermodynamics, quantum information and foundations of quantum mechanics. The Center For Excitonics Is An Energy Frontier Research Center Funded By The U.S. Department Of Energy, Office Of Science And Office Of Basic Energy Sciences Light refreshments will be served.

6 years, 5 months

[Aspuru-Guzik Group List] Group meeting, Thu Nov 02, 3:30 PM, Div Room

by Ian Kivlichan

Hi all, Mahmoud Mahdian is visiting over the next year from the University of Tabriz. He'll talk tomorrow at group meeting - see below for his title and abstract. All the best, Ian ----------------- Title: Quantum dynamics simulation of Photosynthetic FMO complex Abstract: In this talk, at the first time I will used associated, generalized and exceptional Jacobi polynomials to investigate spectral density of FMO complex. Afterward, we obtain a map that transforms the Hamiltonian of FMO complex as an open quantum system to a one-dimensional chain of oscillatory modes with only nearest neighbor interaction in which the system is coupled only to nearest mode of chain. In the second part of my talk, I will explain a digital approach to quantum dynamics simulation of photosynthetic FMO complex in contact with a Markovian bath, i.e., memoryless, with the nuclear spin-based quantum simulator. We use recoupling and decoupling method on nuclear magnetic resonance (NMR) quantum computation and Solovay-Kitaev decomposition strategy for single-qubit channels to achieve an efficient quantum simulation of photosynthesis system.

6 years, 5 months

[Aspuru-Guzik Group List] Excitonics/Perovskite Seminar - TODAY Nov 1, 4:30 pm in RM 35-520

by Catherine M Bourgeois

TODAY at 4:30 PM The Center for Excitonics/Perovskite Seminar Series presents<http://www.rle.mit.edu/excitonics>: Predicting the Microstructure Stability in Photovoltaic Polymer-Fullerene Blends Using Figure of Merit*<http://www.rle.mit.edu/excitonics/events/predicting-the-microstructure-stab…> November 1, 2017 at 4:30pm/rm: 35-520 Jose Dario Perea Friedrich Alexander Universität (Germany), Engineering, Visiting Student in the Aspuru-Guzik Group at Harvard [http://www.rle.mit.edu/excitonics/wp-content/uploads/2017/10/perea_jd-240x3…] A theoretical understanding of the micro-structure of organic semiconducting polymers and blends is vital to further advance the optoelectronic device performance of organic electronics. We outline the theoretical framework of a combined numerical approach based on polymeric solution theory to study the microstructure of polymer-small-molecule blends. We feed the results of ab initio density functional theory quantum chemistry calculations into an artificial neural network for the determination of solubility parameters. These solubility parameters are used to calculate Flory−Huggings intermolecular parameters. We further show that the theoretical values are in line with experimentally determined data. On the basis of the Flory−Huggings parameters, we establish a figure of merit as a relative metric for assessing the phase diagrams of organic semiconducting blends in thin films. This is demonstrated for polymer-fullerene blend films on the basis of the prototypical polymers poly(3-hexylthiophene-2,5-diyl) (P3HT) and poly[(5,6-difluoro-2,1,3-benzothiadiazol-4,7-diyl)-alt-(3,3-di(2-octyldodecyl)-2,2,5,2;5,2-quaterthiophen-5,5-diyl)] (PffBT4T-2OD). After confirming the applicability of our model with a broader range of materials and differences in molecular weight, we suggest that this combined model should be able to inform design criteria and processing guidelines for existing and new high performance semiconducting blends for organic electronics applications with ideal and stable solid state morphology. Jose Dario Perea is third-year PhD student of Engineering at Friedrich Alexander Universität (Germany) and currently a visiting student at Harvard University, Department of Chemistry and Chemical Biology working in Aspuru-Guzik´s group. Perea’s research focuses on the determination of thermodynamic, electric and dynamic properties based in different theoretical models for the improvement and understanding of the organic solar cells. He has collaborated with research groups in several universities including the Max Plank Institute of Colloids and Interfaces (Germany), Pannonia University (Hungary), and Harvard University. He is co-organizer of an international conference on Next Generation Solar Energy, to be held in Dec, 2017 in Cali – Colombia (www.ngse.info<http://www.ngse.info/>). He has published in several journals, including Nature Comm. and an author chapter book by Wiley. Light refreshments will be served. *This talk is part of the Perovskites Seminar Series organized by Juan-Pablo Correa-Baena from MIT’s PV Lab and sponsored by the Center for Excitonics. For more info contact Juan-Pablo: jpcorrea(a)mit.edu<mailto:jpcorrea@mit.edu> The Center For Excitonics Is An Energy Frontier Research Center Funded By The U.S. Department Of Energy, Office Of Science And Office Of Basic Energy Sciences

6 years, 5 months

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aspuru-list November 2017