aspuru-list November 2012

aspuru-list@lists.fas.harvard.edu

28 participants
58 discussions

[Aspuru-Guzik group list] Free black vinyl couch-bed with 3 storage drawers

by Aspuru

Dear group members, Dori and I are rearranging furniture at home and will not need this couch-bed anymore. It cost us originally 500 back in the bay area circa 2005. We used to have it in our living room when I was a postdoc. It is well preserved and has great storage drawers. It is *free* to the first group member that agrees to come to my house (Cambrigeport) and take it away before next Saturday when we have other furniture come in. It is great as a guest bed! I will send another picture of it in the next message. Again, first come, first-serve. Alan Aspuru-Guzik Associate Professor Harvard University http://aspuru.chem.harvard.edu Sent from my mobile. Please pardon any typos.

9 years, 11 months

[Aspuru-Guzik group list] [IACS-events] Event of interest Monday 12/3: NNIN Computation Symposium on Semiconductor Defects

by Rosalind Reid

An event to be presented Monday by the National Nanotechnology Infrastructure Network will be of interest to many in the IACS community. Please note luncheon RSVP. *************************************** Special NNIN/C Symposium Computing Semiconductor Defect Properties: Band Gap Levels and Beyond Dr. Normand A. Modine Sandia National Laboratories Date: Monday, December 3, 2012 Time: 12:00 noon Where: LISE 303 What else: lunch provided for those who RSVP RSVP: send a note indicating plan to attend to stopa(a)cns.fas.harvard.edu Abstract Calculations based on the Kohn-Sham Density Functional Theory (DFT) have been widely used to predict the band-gap levels of point defects in semiconductors. Several additional defect properties are needed in order to fully understand how defects influence the behavior of materials. We will discuss a set of ongoing efforts to predict defect properties using a general approach in which DFT at the atomistic scale is coupled with other models in order to bridge to longer length and time scales. For example, DFT results interpreted in light of a set of approximate bounds on the defect levels are combined with Franck-Condon theory in order to obtain activation energies for carrier-capture at defects. Likewise, kinetic Monte-Carlo simulations based on energies obtained from a cluster expansion fit to DFT results help us predict the effects of alloying on defect diffusion. Finally, rate equations and kinetic Monte-Carlo incorporating parameters obtained from DFT are used to investigate the effects of non-equilibrium carrier concentrations on defect diffusion and defect induced carrier recombination. The results of these calculations help us understand technologically important phenomena in solid-state lighting and the annealing of radiation damage. This work was supported, in part, by Sandia’s Solid-State Lighting Science Energy Frontier Research Center, sponsored by the U.S. Department of Energy, Office of Basic Energy Sciences. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. _______________________________________________ Iacs-events mailing list Iacs-events(a)seas.harvard.edu https://lists.seas.harvard.edu/mailman/listinfo/iacs-events

11 years, 4 months

[Aspuru-Guzik group list] Fwd: Applications now being accepted for Perimeter Scholars International, Master's Program in Theoretica

by Alan Aspuru-Guzik

-- Alan Aspuru-Guzik Associate Professor of Chemistry and Chemical Biology Harvard University http://aspuru.chem.harvard.edu Forwarded message: > From: Alan Aspuru-Guzik <alan(a)aspuru.com> > To: aspuru staff <aspuru.staff(a)gmail.com> > Date: Friday, November 30, 2012, 4:00:16 PM > Subject: Fwd: Applications now being accepted for Perimeter Scholars International, Master's Program in Theoretica > > > > -- > Alan Aspuru-Guzik > Associate Professor of Chemistry and Chemical Biology > Harvard University > http://aspuru.chem.harvard.edu > > > Forwarded message: > > > From: John Berlinsky <contact(a)perimeterinstitute.ca> > > To: alan(a)aspuru.com > > Date: Friday, November 30, 2012, 3:58:17 PM > > Subject: Applications now being accepted for Perimeter Scholars International, Master's Program in Theoretica > > > > Applications now being accepted for Perimeter Scholars International, Master's Program in Theoretica > > Dear Colleague, > > > > I am writing to ask for your assistance in drawing the attention of exceptional, highly motivated students to Perimeter Scholars International (PSI), the innovative Master’s program taught at the Perimeter Institute for Theoretical Physics in Waterloo, Canada. We are now in the process of recruiting our fifth class of students, who will commence their studies in August 2013. > > > > We hope you will share this information by: > > > > > > · Forwarding this email to interested students and groups > > > > > > · Printing and hanging the downloadable poster that is available here (http://link.coremotivesmarketing.com/c/306/6b229dcc2a87c38e6112c9f2ebfa81c9…) > > > > > > · Adding the following short description to your newsletter, website and blogs > > > > > > Canada’s Perimeter Institute for Theoretical Physics (PI), in partnership with the University of Waterloo, welcomes applications to the Master’s level course, Perimeter Scholars International (PSI) (http://link.coremotivesmarketing.com/c/306/6b229dcc2a87c38e6112c9f2ebfa81c9…). Exceptional students with an undergraduate honours degree in Physics, possibly combined with Math, Engineering or Computer Science, are encouraged to apply. Students must have a minimum of 3 advanced undergraduate or graduate courses in physics. PSI recruits a diverse group of students and especially encourages applications from qualified women candidates. The due date for applications to PSI is February 1st, 2013. Complete details are available at www.perimeterscholars.org (http://link.coremotivesmarketing.com/c/306/6b229dcc2a87c38e6112c9f2ebfa81c9…). > > > > Additional information appears below in this email. Thank you in advance for sharing this news with students who may benefit from this opportunity. > > > > With best regards, > > > > John Berlinsky > > PSI Director > > Perimeter Institute > > 31 Caroline St. N. > > Waterloo, ON, N2L 1C2 > > 519-569-7600 > > www.perimeterinstitute.ca (http://link.coremotivesmarketing.com/c/306/6b229dcc2a87c38e6112c9f2ebfa81c9…) > > PSI Privacy Policy (http://link.coremotivesmarketing.com/c/306/6b229dcc2a87c38e6112c9f2ebfa81c9…) > > psi(a)perimeterinstitute.ca (mailto:psi@perimeterinstitute.ca) > > > > Additional Information: > > > > Perimeter Scholars International (http://link.coremotivesmarketing.com/c/306/6b229dcc2a87c38e6112c9f2ebfa81c9…) (PSI) is a 10-month intensive Master’s level course held at Perimeter Institute for Theoretical Physics, a leading international research centre in Waterloo, Ontario, Canada. PSI is designed to prepare outstanding students from around the world for cutting edge research. Graduates receive a Master’s Degree in Physics from the University of Waterloo and a Perimeter Scholars International Certificate from Perimeter Institute. > > > > Students completing PSI are prepared to pursue PhD studies in theoretical physics. Some stay at Perimeter and do their PhD with Perimeter faculty. Others enter PhD programs at other universities. Students applying to PSI, who have received offers for PhD programs elsewhere, sometimes defer starting their PhD to spend one year at PSI. > > > > The 2012-2013 Faculty include: > > > > Dmitry Abanin, Perimeter Institute > > Assa Auerbach, Technion University > > > > > > Latham Boyle, Perimeter Institute > > > > > > Andrew Childs, University of Waterloo > > > > > > David Cory, Institute for Quantum Computing, Waterloo > > > > > > Bianca Dittrich, Perimeter Institute > > > > > > Michael Duff, Imperial College > > > > > > Joseph Emerson, Institute for Quantum Computing, Waterloo > > > > > > Francois David, Institut de Physique Theorique CEA-Saclay > > > > > > Ruth Gregory, Durham University > > Matt Johnson, York University, Perimeter Institute > > > > > > David Morrissey, TRIUMF > > > > > > Robert Spekkens, Perimeter Institute > > > > > > Natalia Toro, Perimeter Institute > > > > > > Guifre Vidal, Perimeter Institute > > > > > > Pedro Vieira, Perimeter Institute > > > > > > Xiao-Gang Wen, Perimeter Institute > > > > > > Mark Wise, Caltech > > > > > > Konstantin Zarembo, NORDITA > > > > > > Barton Zwiebach, MIT > > > > > > > > > > > > > > > > > > Full scholarships are available. Applications should be submitted by February 1st, 2013. Complete details are online at www.perimeterscholars.org (http://link.coremotivesmarketing.com/c/306/6b229dcc2a87c38e6112c9f2ebfa81c9…). > > > > Contact Information > > > > PSI Program inquiries can be directed to John Berlinsky, PSI Director, at psi(a)perimeterinstitute.ca (mailto:psi@perimeterinstitute.ca) > > > > > > > > To unsubscribe or to manage your subscriptions click here (http://link.coremotivesmarketing.com/c/306/6b229dcc2a87c38e6112c9f2ebfa81c9…). >

11 years, 4 months

[Aspuru-Guzik group list] Prof. Gerhard Rempe - HQOC/ITAMP Joint Quantum Sciences Seminar

by Joan Hamilton

HQOC/ITAMP Joint Quantum Sciences Seminar Wednesday, December 5th, 4:00 PM, J250 Guest Presenter: Prof. Gerhard Rempe "Quantum Networks" Abstract: A grand challenge of quantum information science is the realization of a quantum-coherent network for quantum communication and quantum simulation. The talk will review recent experiments in which quantum state transfer, remote entanglement and teleportation between distant quantum memories has been achieved. Our approach to quantum networking is efficient and scalable, allows for arbitrary topologies and features controlled connectivity as well as infinite-range interactions. Student Presenter: David Patterson ""Buffer gas cooling of large molecules: trace gas analysis and and chiral discrimination"" -- Joan Hamilton Faculty Assistant to Profs. Lukin and Greiner HQOC Administrative Coordinator Harvard University Department of Physics 17 Oxford Street Cambridge, Ma 02138 Phone 617-496-2544 HUCTW Local Representative for the Department of Physics

11 years, 4 months

[Aspuru-Guzik group list] [qip] today

by Edward Farhi

Hi Quanta We are meeting today at 11:00. Richard Cleve will join us. He is also speaking at 2:00. See you there. Eddie _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

11 years, 4 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] Talk by Dr. Normand Modine on Monday

by Ryan Babbush

Hi Everyone, This Monday, Dr. Normand Modine from Sandia National Labs will be visiting. He is giving a talk which includes lunch and is summarized below. Computing Semiconductor Defect Properties: Band Gap Levels and Beyond Dr. Normand A. Modine Sandia National Laboratories Date: Monday, December 3, 2012 Time: 12:00 noon Where: LISE 303 What else: lunch provided for those who RSVP RSVP: send a note indicating plan to attend to stopa(a)cns.fas.harvard.edu abstract Calculations based on the Kohn-Sham Density Functional Theory (DFT) have been widely used to predict the band-gap levels of point defects in semiconductors. Several additional defect properties are needed in order to fully understand how defects influence the behavior of materials. We will discuss a set of ongoing efforts to predict defect properties using a general approach in which DFT at the atomistic scale is coupled with other models in order to bridge to longer length and time scales. For example, DFT results interpreted in light of a set of approximate bounds on the defect levels are combined with Franck-Condon theory in order to obtain activation energies for carrier-capture at defects. Likewise, kinetic Monte-Carlo simulations based on energies obtained from a cluster expansion fit to DFT results help us predict the effects of alloying on defect diffusion. Finally, rate equations and kinetic Monte-Carlo incorporating parameters obtained from DFT are used to investigate the effects of non-equilibrium carrier concentrations on defect diffusion and defect induced carrier recombination. The results of these calculations help us understand technologically important phenomena in solid-state lighting and the annealing of radiation damage. -- 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 _______________________________________________ Aspuru-meetings-list mailing list Aspuru-meetings-list(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/aspuru-meetings-list

11 years, 4 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] Group meeting tomorrow

by Ryan Babbush

Hi Everyone, Tomorrow afternoon we'll be resuming the usual group meeting schedule and Dmitry Zubarev will be telling us about his work on the CDI 2 project. We will meet in the Division Room at 2:30pm, as usual. The abstract is provided below. Cyber-Enabled Discovery of Reaction Mechanisms ========================== Abstract: The talk presents recent developments in CDI 2 project. One of chemically relevant tasks that can be delegated to scientific cyber-structure is prediction of viable transformations of a given set of molecules. A possible solution to the problem is to construct a network of thermodynamically and kinetically viable local transitions on respective potential energy surface. A computational framework that is being developed for this purpose relies on combinatorial and quantum chemistry. This combination facilitates affordable production of knowledge in contrast to pure data-mining. Current results of the investigation of formose reaction and possible extensions will be discussed. -- 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 _______________________________________________ Aspuru-meetings-list mailing list Aspuru-meetings-list(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/aspuru-meetings-list

11 years, 4 months

[Aspuru-Guzik group list] [IACS-events] Reminder: IACS Seminar Friday, November 30: David Lazer on Will "Big Data" Yield Big Insights about Human Society?

by Rosalind Reid

A reminder: David Lazer will present the final IACS Seminar of the fall semester tomorrow, Nov. 30. See below for announcements about winter events. Wishing a happy holiday season to the IACS community! ************** Date: Friday, November 30, 2012 Speaker: David Lazer, Professor of Political Science and of Computer and Information Science, Northeastern University; Visiting Research Fellow, Harvard University Location: Maxwell-Dworkin G125, 33 Oxford Street, Cambridge, MA 02138 Time: Informal lunch with speaker, 12:30pm. Talk, 1:00pm. Title: Will "Big Data" Yield Big Insights about Human Society? Abstract: The emergence of "big data" about human behavior combined with ever-escalating computational power offers the possibility of paradigm-shattering research about society. Human behavior is being captured in minute detail as never before--from our political opinions expressed in various social media, to our various personal and professional communications expressed in various electronic forms, to our most intimate questions, as captured by Google. These massive, passive data, however, are not designed for scientific purposes. The objective of this talk is to discuss the scientific opportunities and pitfalls these various data sources offer, as well as to examine institutional barriers to the development of a computational social science. Bio: David Lazer is Professor of Political Science and of Computer and Information Science at Northeastern University, as well as a visiting research fellow at Harvard. He is a leading figure in the areas of computational social science and network science, with papers in such journals as Science, PNAS, Public Opinion Quarterly, and the American Political Science Review. ************** ANNOUNCEMENTS: COMPUTEFEST IS COMING! IACS will present the third annual ComputeFest Jan. 15-25. Look for a major symposium, a special Markov chain centenary celebration, a student competition, Computational Science Ventures, and an expanded program of workshops in scientific and statistical software and cluster, grid and cloud computing. Website: http://computefest.seas.harvard.edu. NEW SEMINAR-BASED COURSE: A new course created around the IACS Seminars will launch in spring semester 2013. Students will engage in readings, presentations and discussions focusing on the seminar topics. Applied Computation 298r will be taught by Efthimios Kaxiras, IACS Director, and Daniel Weinstock, Assistant Director of Graduate Studies. APPLICATIONS FOR FALL 2013 ADMISSION TO THE MASTER OF SCIENCE IN CSE are due December 14. For additional information about future events at IACS, see http://iacs.seas.harvard.edu/events. _______________________________________________ Iacs-events mailing list Iacs-events(a)seas.harvard.edu https://lists.seas.harvard.edu/mailman/listinfo/iacs-events _______________________________________________ Iacs-events mailing list Iacs-events(a)seas.harvard.edu https://lists.seas.harvard.edu/mailman/listinfo/iacs-events

11 years, 4 months

[Aspuru-Guzik group list] group talk: Hsieh Chen, today at 2:00

by Er, Suleyman

Dear all, We have an extra group meeting today at 2:00 in the Division room. Hsieh Chen (MIT) is going to tell us about his research on "Blood Clotting Inspired Polymer-Colloid Materials". Also, let me know if you want to join the lunch with him at 12:15. Cheers, Suleyman

11 years, 4 months

[Aspuru-Guzik group list] CENTER FOR EXCITONICS SEMINAR - TODAY, Nov. 29, 3PM, 36-428

by Catherine M Bourgeois

Please forward to your groups. ____________ Center for Excitonics Seminar Series Thursday, Nov. 29, 2012 3:00 - 4:00 PM RLE HAUS and ALLEN rooms: 36-428 Excitons in highly efficient organic devices Karl Leo, Institute of Applied Photophysics, Dresden University of Technology Abstract: Organic semiconductors with conjugated electron system are currently intensively investigated for optoelectronic applications. This interest is spurred by novel devices such as organic light-emitting diodes (OLED), and organic solar cells. For both devices, high efficiency is a key parameter for many applications. In this talk, I will discuss some of the recent progress on highly efficient OLED and solar cells. In both classes of devices, excitons play crucial roles: in OLED, efficient radiative recombination is key, in solar cells, exciton separation is the key process. Specifically, I will briefly discuss results on white OLED where triplet harvesting allows to achieve high quantum efficiencies despite using fluorescent blue emitters. Even richer are the exciton phenomena in organic solar cells. I will discuss results of exciton separation dependence on energetic alignment and the influence of triplet generation in bulk heterojunction devices. Bio Karl Leo obtained the Diplomphysiker degree from the University of Freiburg in 1985, working with Adolf Goetzberger at the Fraunhofer-Institut für Solare Energiesysteme. In 1988, he obtained the PhD degree from the University of Stuttgart for a PhD thesis performed at the Max-Planck-Institut für Festkörperforschung in Stuttgart under supervision of Hans Queisser. From 1989 to 1991, he was postdoc at AT&T Bell Laboratories in Holmdel, NJ, U.S.A. From 1991 to 1993, he was with the Rheinisch-Westfälische Technische Hochschule (RWTH) in Aachen, Germany. He became Full Professor of Optoelectronics at the Technische Universität Dresden in 1993. Since 2002, he has worked at the Fraunhofer-Institution for Organics, Materials and Electronic Devices COMEDD and currently serves as director. His main interests are novel semiconductor systems like semiconducting organic thin films; with special emphasis to understand basics device principles and the optical response. His work was recognized by the following awards: Otto-Hahn-Medaille (1989), Bennigsen-Förder-Preis (1991), Leibniz-Award (2002), award of the Berlin-Brandenburg Academy (2002), Manfred-von-Ardenne-Preis (2006), and Zukunftspreis of the German president (2011). He is cofounder of several companies, including Novaled AG and Heliatek GmbH. Light refreshments will be provided 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

11 years, 4 months

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aspuru-list November 2012