aspuru-list March 2017

aspuru-list@lists.fas.harvard.edu

21 participants
53 discussions

[Aspuru-Guzik Group List] Fwd: Prof. Ken Dill visiting Harvard on Thu Mar. 23

by Jennifer Wei

Hi Everyone, See below for a message from Victor regarding Prof. Ken Dill's theochem visit next week. He will be giving a seminar next Wednesday If you would like a meeting with Prof. Dill, or to grab lunch with him on Thursday, please contact Victor. Cheers, Jennifer ---------- Forwarded message --------- From: Victor Zhao <yzhao01(a)g.harvard.edu> Date: Tue, Mar 14, 2017 at 6:48 PM Subject: Prof. Ken Dill visiting Harvard on Thu Mar. 23 To: Jennifer Wei <jenniferwei(a)fas.harvard.edu> Hi Jennifer, Could you please pass along the following message to members of your group? —— Hello everyone, I am once again hosting a visitor for Theochem, a student-run lecture series for theoretical chemistry. This time, Prof. Ken Dill of Stony Brook University <https://urldefense.proofpoint.com/v2/url?u=http-3A__dillgroup.stonybrook.ed…>, is visiting Boston March 21-23. On Thursday, March 23, he will be at Harvard, and I am putting together a schedule for that day. Would you be interested and available sometime that day for a meeting with him? Please let me know. At the moment, I am sending out scheduling emails, so the day's schedule is still mostly open, excepting 3-3:45 PM. Additionally, Prof. Dill will be speaking at MIT in Building 4, Rm 237 on Wednesday, March 22 at 4:15 PM. Everyone is welcome to to attend. I've put the abstract for his two-part talk below. Finally, there is opportunity for lunch with Prof. Dill. The time for lunch will be determined as the day’s schedule is filled, but I imagine it would be sometime 12-1PM. Anyone interested can let me know. Best, Victor --- Professor Ken Dill, Stony Brook University Theochem Seminar MIT 4-237, 4:15 PM, Wednesday March 22 Part I: Accelerating atomistic simulations of proteins by Bayesian inference with unreliable information Abstract: Molecular simulations give insights and quantitation to protein folding, drug discovery and the binding of ligands, and biological mechanistic actions in the cell. But, even with current sampling methods, such as Replica Exchange, physical simulations are much too slow, and don't scale well to larger proteins or larger actions. We have developed MELD, which melds together vague external knowledge to accelerate physics-based molecular simulations. I will describe proofs of principle in folding proteins in the blind prediction event called CASP, and in computing binding affinities of peptide ligands to proteins. Part II: Cell biology is sometimes cell physics Abstract: Some behaviors of cells are not due to single proteins or pathways, but are due to the physical properties of proteomes as a whole. For example, the growth rates of bacteria as a function of temperature or salt can be explained the folding stability and diffusion rates of the proteins in the proteome. Using simple physical models, we explore physical aspects of cell mechanisms and evolution, also including cellular energy balance and proteostasis, the machinery that folds and disaggregates proteins.

7 years, 1 month

[Aspuru-Guzik Group List] Prof. Frank Grossman Theochem tomorrow

by Jennifer Wei

Hi everyone, This is a reminder that Prof. Frank Grossman will be giving Theochem seminar tomorrow at 4:15 in MIT 4-237. The title and abstract of his talk are below. Stay warm and dry today! Jennifer *Semiclassical initial value representations: Basics and applications to quantum dissipation* The semiclassical initial value formalism to solve the time-dependent Schroedinger equation will be reviewed. Special focus will be laid on the Herman Kluk method [1] and Heller's thawed Gaussians [2]. A combination of the two methods for multi degree of freedom systems, the semiclassical hybrid dynamics [3], will then be introduced. After a brief digression to the semiclassical description of the scattering of two identical particles [4], we present results for the quantum-classical transition of a nonlinear oscillator coupled to an Ohmic heat bath [5] as well as for the thermalization of the expectation values of such an oscillator [6]. We contrast two different approaches to open system dynamics: the explicit treatment of the bath degrees of freedom and the reduced density matrix method, respectively. [1] M. Herman and E. Kluk, Chem. Phys.* 91*, 27 (1984) [2] E. J. Heller, J. Chem. Phys. *62*, 1544 (1975) [3] F. Grossmann, J. Chem. Phys. *125*, 014111 (2006) [4] F. Grossmann, M. Buchholz, E. Pollak and M. Nest, Phys. Rev. A *89*, 032104 (2014) [5] C.-M. Goletz and F. Grossmann, J. Chem. Phys. *130*, 244107 (2009) [6] W. Koch, F. Grossmann, J. T. Stockburger and J. Ankerhold, Phys. Rev. Lett.*100*, 230402 (2008)

7 years, 1 month

[Aspuru-Guzik Group List] Quantum SubGroup Meeting Rescheduled to Monday, March 20th

by Siria Serrano

Everyone, Please note that Thursday's Quantum Subgroup meeting is now rescheduled to Monday, March 20th 2:30-3:30 PM. Cheers, 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>*

7 years, 1 month

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

by Aram Harrow

Dear quanta, We will meet tomorrow at the usual time and place (11am, 6-310). Marcus Appleby is visiting from Sydney and will tell us about his work with Steve Flammia on the SIC-POVM problem. -aram _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

7 years, 1 month

[Aspuru-Guzik Group List] Fwd: FW: International Students - F1-OPT visas

by Felixander Negron

*Felixander Negron* *Laboratory Administrator * *Aspuru-Guzik Group* *Harvard University **Department of Chemistry and Chemical Biology* *12 Oxford St. M 136* *Cambridge, MA 02138* *P:** (617) 496-9964** F: **617-496-9411* Dear CCB Lab Administrators, If you have any international graduate students who plan to graduate for May, please remind them to make an appointment with the Harvard International Office to discuss an F1-OPT visa. If international students plan to continue working in the U.S. after commencement (at Harvard or elsewhere), they will likely need an F1-OPT visa. There is only a 90-day window before commencement to apply for the F1-OPT. Note that processing times this year are very slow, so even if they file the application on time, it's possible there may be a short gap between commencement (May 25th) and the OPT start date, during which time they would not be able to work or be paid. More information on the F1-OPT visa is available here: http://www.hio.harvard.edu/optional-practical-training-opt Thanks, Joe Joe Lavin Associate Director of Academic Affairs Chemistry and Chemical Biology, Harvard University 12 Oxford Street - Mallinckrodt 133A, Cambridge, MA 02138 (617) 496-3209, lavin(a)chemistry.harvard.edu

7 years, 1 month

[Aspuru-Guzik Group List] Group meeting, Thu Mar 09, 3:30 PM, Div Room

by Ian Kivlichan

Hi all, Prof. Yousung Jung is visiting the ML subgroup from KAIST. He'll talk tomorrow at group meeting - see below for his title and abstract. All the best, Ian ----------------- Title: Predictive Computations for Molecules and Materials: Theory and Applications Abstract: Development of new advanced materials is a key to addressing many challenges in energy problem and future sustainability. However, usual procedure of discovering new materials from experiments in a trial-and-error fashion to a commercial market place can take far too long, and accelerating this process using scalable computations would significantly reduce the time and cost of new discovery. In achieving this grand goal of high-throughput materials screening and design, density functional theory offers a sweet spot between the accuracy and feasibility for large scale computations, but the present day density functionals still have some significant errors for many systems and also require significant algorithmic advances to be applicable for massive screening purposes. In part I, I will talk about some of our recent efforts to make density functional calculations very accurate to have a predictive power and also scale favorably with system size. In part II, I will demonstrate the utilization of predictive simulations by showing several examples of energy and environmental applications we have studied which can guide the experiments.

7 years, 1 month

[Aspuru-Guzik Group List] [qip] Fwd: [iQuISE] Prof. Steve Flammia & the Fault Tolerance Threshold

by Steve Flammia

Hi everyone, I’m giving a talk tomorrow in Rm 26-214 at 11:45 that might be of interest to some of you. See the talk announcement below. There is pizza! — Steve > Begin forwarded message: > > From: Jacques J Carolan <carolanj(a)mit.edu <mailto:carolanj@mit.edu>> > Subject: Fwd: [iQuISE] Prof. Steve Flammia & the Fault Tolerance Threshold > Date: March 8, 2017 at 3:39:59 PM EST > To: "sflammia(a)gmail.com <mailto:sflammia@gmail.com>" <sflammia(a)gmail.com <mailto:sflammia@gmail.com>> > > > > All the best, > > Jacques > > Begin forwarded message: > >> From: Sara <smouradi(a)mit.edu <mailto:smouradi@mit.edu>> >> Date: 8 March 2017 at 10:03:43 GMT-5 >> To: <iquise-associates(a)mit.edu <mailto:iquise-associates@mit.edu>> >> Subject: [iQuISE] Prof. Steve Flammia & the Fault Tolerance Threshold >> >> Hello all, >> >> This week Professor Steve Flammia will give a talk on how experimentally measured error rates can be related to the worst-case error rates for fault-tolerant thresholding. >> >> The talk will be in Rm 26-214 tomorrow (Thursday March 9th) at 12:00, with pizza served at 11:45, as always! >> >> Thank you, >> iQuISE Leadership >> >> >> iQuISE Seminar Series >> Comparing Experiments to the Fault-Tolerance Threshold >> >> >> THURSDAY, March 9th, 2017 >> 11:45 AM - 12:45 PM, ROOM 26-214 >> >> >> Achieving error rates that meet or exceed the fault-tolerance threshold is a central goal for quantum computing experiments, and measuring these error rates using randomized benchmarking is now routine. However, direct comparison between measured error rates and thresholds is complicated by the fact that benchmarking estimates average error rates while thresholds reflect worst-case behavior. These two can differ by orders of magnitude in the regime of interest. I will discuss how to facilitate comparison between the experimentally accessible average error rates and the worst-case quantities that arise in current threshold theorems by describing relations between the two for a variety of physical noise sources, including dephasing, thermal relaxation, coherent and incoherent leakage, as well as coherent unitary over and under rotation. The results indicate that it is coherent errors that lead to an enormous mismatch between average and worst case, and we quantify how well these errors must be controlled to ensure fair comparison between average error probabilities and fault-tolerance thresholds. Finally, I will describe how a recently introduced measure of coherent errors called the unitarity can sometimes be used to directly quantify the distance to the threshold based on data collected from randomized benchmarking experiments. _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

7 years, 1 month

[Aspuru-Guzik Group List] TODAY: Ortwin Hess-HQOC/ITAMP Joint Quantum Sciences Seminar

by Ploucha, Clare

HQOC/ITAMP Joint Quantum Sciences Seminar Wednesday, March 8, 2017 4:00 PM, Jefferson 250 Prof. Ortwin Hess, Imperial College London “Controlled Single-Molecule Strong Coupling and Stopped-Light Lasing in Nanoplasmonic Cavities” Recent progress in nanophotonics and metamaterials physics is now allowing us to ‘look inside the wavelength’ and exploit active nano-plasmonics and metamaterials as a new route to quantum many-body optics on the nanoscale [1,2]. At the same time, lasers have become smaller and smaller, reaching with the demonstration of plasmonic nanolasing, scales much smaller than the wavelength of the light they emit [3,4]. Here we discuss recent progress in the study of quantum emitters and quantum gain in nanoplasmonic systems and deliberate on approaches. We combine classical and quantum many-body theory and simulation to describe and model the spatiotemporal dynamics of the optical near field and plasmon polaritons coupled with quantum emitters in nanoplasmonic cavities. We reveal the mechanisms that have allowed us to experimentally reach the strong-coupling regime at room temperature and in ambient conditions [5]. Moreover, it will be demonstrated that applying the nanoplasmonic stopped-light lasing principle to surface- plasmon polaritons (SPP) facilitates trapped/condensed non-equilibrium surface-plasmon polaritons at stopped-light singularities, providing an entry point to SPP-condensation. [1] O. Hess et al. Nature Materials 11, 573 (2012). [2] O. Hess et al., Science 339, 654 (2013). [3] T. Pickering, et al., Nature Communications 5, 4971 (2014). [4]S. Wuestner, T. Pickering, J. M. Hamm, A. F. Page, A. Pusch and O. Hess, Faraday Discuss. 178, 307 (2015). [5] R. Chikkaraddy, B. de Nijs, F. Benz, S. J. Barrow, O. A. Sherman, E. Rosta, A. Demetriadou, P. Fox, O. Hess and J.J. Baumberg, Nature 535, 127(2016). Ten Minute Presentation by Hannes Pichler from 4:00-4:10 PM Refreshments Served from 4:10-4:30 PM Guest Presentation from 4:30-6:00 PM -- Clare Ploucha Faculty Assistant to Professors Lukin & Greiner and their labs Department of Physics 17 Oxford St., Lyman 324A Cambridge, MA 02138 P. (617) 496-2544

7 years, 1 month

[Aspuru-Guzik Group List] Frank Grossman Theochem visit

by Jennifer Wei

Hi Everyone, Next Thursday, Mar. 16th, Prof. Frank Grossman of TU Dresden <https://www.physik.tu-dresden.de/~frank/> will be visiting Harvard for the Theochem Seminar series. His research includes time-dependent semiclassical systems, atoms and molecules in external fields, and decoherence and dissipation in open systems among other things. If you are interested in meeting with him, or having a meal with him, please contact me. Prof. Grossman will be giving the Theochem Seminar on Wednesday, Mar. 15th, at 4:15pm in MIT 4-237. The title of his talk is 'Semiclassical initial value representations: Basics and applications to quantum dissipation'. I will send the abstract next week along with a reminder of the talk. Best, Jennifer

7 years, 1 month

[Aspuru-Guzik Group List] Fwd: Summer Data Science Fellowship Opportunity - ==

by Felixander Negron

*Felixander Negron* *Laboratory Administrator * *Aspuru-Guzik Group* *Harvard University **Department of Chemistry and Chemical Biology* *12 Oxford St. M 136* *Cambridge, MA 02138* *P:** (617) 496-9964** F: **617-496-9411* ---------- Forwarded message ---------- From: Michael Li <michael.li(a)mailg.thedataincubator.com> Date: Tue, Mar 7, 2017 at 5:58 PM Subject: Summer Data Science Fellowship Opportunity - == To: aspuru.staff(a)gmail.com Hi Alan Aspuru-Guzik, You recently wrote a recommendation for The Data Incubator. We were very impressed by the caliber of applicants you know. Our application is currently live. I would be extremely grateful if you could forward this opportunity on to *master* and *PhD* students and graduates whom you think would make good applicants. ------------------------------ *Program:* The Data Incubator is an intensive 8 week fellowship that prepares masters students, PhDs, and postdocs in STEM and social science fields seeking industry careers as data scientists. The program is free for Fellows and supported by sponsorships from hundreds of employers across multiple industries. In response to the overwhelming interest in our earlier sessions, we will be holding another fellowship. *Who Should Apply:* Anyone who has already obtained a masters or PhD degree or who is within one year of graduating with a masters or PhD is welcome to apply. Applications from international students are welcome. Everyone else is encouraged to sign-up for a future session <https://www.thedataincubator.com/fellowship.html?ch=rec&ref=r963dc05c3ac6>. *Locations:* In addition to the below in-person locations, we will have a remote *online* session: - New York City - San Francisco Bay Area - Seattle - Boston - Washington, DC. *Dates:* All sections will be from 2017-06-19 to 2017-08-11. *Application Link:* https://www.thedataincubator.com/fellowship.html?ch=rec& ref=r963dc05c3ac6 *Data Science in 30 minutes:* Learn how to build a data-science project in our upcoming free Data Science in 30-minutes webcast <http://www.eventbrite.com/o/the-data-incubator-8342209540>. Signup soon as space is limited. *Learn More:* You can learn about our fellows at The New York Times <http://blog.thedataincubator.com/2015/02/alumni-spotlight-dorian-goldman-us…>, LinkedIn <http://blog.thedataincubator.com/2016/05/alumni-spotlight-xia-hong/>, Amazon <http://blog.thedataincubator.com/2016/06/david-wallace/>, Capital One <http://blog.thedataincubator.com/2015/08/columbia-astrophysics-postdoc-move…>, or Palantir <http://blog.thedataincubator.com/2015/02/moving-to-palantir-from-mathematic…>. To read about our latest fellow alumni, check out our blog <http://blog.thedataincubator.com>. To learn more about The Data Incubator, check us out on Venture Beat <http://venturebeat.com/2014/04/15/ny-gets-new-bootcamp-for-data-scientists-…>, The Next Web <http://thenextweb.com/insider/2015/07/02/data-incubator-opens-a-west-coast-…>, or Harvard Business Review <http://blogs.hbr.org/2014/08/the-question-to-ask-before-hiring-a-data-scien…> . Sincerely, Michael Postdoc, Cornell If you would like to stop receiving quarterly notices, please notify us here <http://www.thedataincubator.com/unsubscribe2.html?email_list=marketing>.

7 years, 1 month

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aspuru-list March 2017