aspuru-list November 2013

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34 participants
83 discussions

[Aspuru-Guzik group list] talk by Alex in 12 min in the Division room

by Semion Saikin

-- ******************************************** 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 ********************************************

10 years, 5 months

[Aspuru-Guzik group list] Tomorrow, Friday Nov 22 @ 5pm talk by Alex Eisfeld in the Division room

by Semion Saikin

Dear Group, Here is a friendly reminder that Alex Eisfeld is giving a talk tomorrow at 4pm in the Division room ******************************************************************************************************** OPTICAL AND TRANSPORT PROPERTIES OF MOLECULAR AGGREGATES (what else) The transition dipole-dipole interaction between closely spaced chromophores leads to delocalized excitonic states which often results in drastic changes in the optical properties, exemplified for example by the narrow red-shifted J-band of certain organic dye molecules. This interaction is also responsible for the transfer of electronic excitation between the chromophores. The optical and transfer properties depend not only on the arrangement of the chromophores within the aggregate, but also crucially on the interaction of the electronic excitation with nuclear degrees of freedom and the charge distribution of the environment. In this talk I will discuss an quantum open-system approach to model these coupling to nuclear and environmental degrees of freedom. To solve the open system dynamics we use the non-Markovian Quantum State Diffusion approach. I will present a new, numerically exact and efficient solution of the resulting stochastic Schrödinger equations. Finally, I will discuss how we calculate non-adiabatic excitation transport and optical spectra. ********************************************************************************************************* P.S. yes it is 4pm. My previous email was incorrect. thank you, Semion -- ******************************************** 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 ********************************************

10 years, 5 months

[Aspuru-Guzik group list] Fwd: [Fwd: Assistant Professor, University of Illinois at Chicago/Argonne National Laboratory]

by sarah mostame

FYI ---------------------------- Original Message ---------------------------- Subject: Assistant Professor, University of Illinois at Chicago/Argonne National Laboratory From: "Melissa Mattingly" <mamattin(a)uic.edu> Date: Tue, November 19, 2013 6:28 pm To: undisclosed-recipients:; -------------------------------------------------------------------------- We would appreciate if you could bring this advertisement to the attention of any prospective candidates. The University of Illinois at Chicago (UIC) and Argonne National Lab (ANL) invite applicants for a position in computational condensed matter and materials physics with emphasis on energy and nanoscience. This is an Assistant Professor position at UIC with an associated appointment at ANL, and we are envisioning individuals who will build a world class program that provides synergistic coupling between the two institutions. This is a tenure-track Assistant Professor level position; options for accelerated tenure consideration exist for outstanding candidates. The successful candidate must have a Ph.D. in a relevant area and postdoctoral experience. Applications, which must include a CV, a statement of research interests and the names of at least 3 references, must be completed by December 20, 2013. *To apply, go to https://jobs.uic.edu/job-board/job-details?jobID=35698&job=assistant-profes… UIC is a Research I public university in the heart of Chicago and ANL is a leading national laboratory near Chicago. A more complete description of our programs can be found at www.msd.anl.gov <http://www.msd.anl.gov> and www.phy.uic.edu <http://www.phy.uic.edu>. UIC is the largest university in the Chicago area with 27,000 students, 15 colleges, including the nation's largest medical school, and one of the nation's most diverse student bodies. The University of Illinois is an Affirmative Action/Equal Opportunity Employer. For additional information, please refer to UIC's Home Page at www.uic.edu <http://www.uic.edu>. ANL is a multi-program laboratory managed by UChicago Argonne, LLC for the U.S. Department of Energy's Office of Science. ANL is an equal opportunity employer and values diversity in their workforce. Argonne's site is located about 25 miles southwest of Chicago on a beautiful 1500 acre campus. For additional information, please refer to Argonne's Home Page at www.anl.gov <http://www.anl.gov>. Suzanne G.E. te Velthuis, Christoph Grein, Ollie Heinonen, Ivar Martin, Dirk Morr, Mark Schlossman

10 years, 5 months

[Aspuru-Guzik group list] [IACS-events] REMINDER: IACS Seminar featuring Hugo Larochelle on Friday, 11/22

by Baker, Natasha

Date: Friday, November 22, 2013 Location: Maxwell-Dworkin G115, 33 Oxford Street, Cambridge, MA 02138 Speaker: Hugo Larochelle, Assistant Professor at the Université de Sherbrooke Time: Informal lunch with speaker, 12:30pm. Talk, 1:00pm Title: Deep Learning for Distribution Estimation Abstract: Deep learning methods attempt to learn a deep and distributed representation of data directly from its low-level representation. The motivating argument is that high-dimensional data in AI-related domains (speech, computer vision, natural language) can take a more meaningful representation as a decomposition into several layers of abstractions, decomposing its different factors of variation. Deep learning methods thus try to discover and learn this representation directly from data. In this talk, I will first discuss the basic concepts and methods behind deep learning, reviewing in particular the impressive advancements to the state-of-the-art it has recently permitted in speech recognition and visual object recognition. I will then present my recent research on using neural networks for the task of distribution/density estimation, a fundamental problem in machine learning. Specifically, I will discuss the neural autoregressive distribution estimator (NADE), a state-of-the-art estimator of the probability distribution of data. I will also describe a deep version of NADE, which again illustrates the statistical modelling power of deep models. Speaker bio: Hugo Larochelle is Assistant Professor at the Université de Sherbrooke (UdeS). Before joining the Computer Science department of UdeS in 2011, he spent two years in the machine learning group at University of Toronto, as a postdoctoral fellow under the supervision of Geoffrey Hinton. He obtained his Ph.D. at Université de Montréal, under the supervision of Yoshua Bengio. He is the recipient of two Google Faculty Awards, acts as associate editor for the IEEE Transactions on Pattern Analysis and Machine Intelligence (TPAMI) and is a member of the editorial board of the Journal of Artificial Intelligence Research (JAIR). Please visit http://iacs.seas.harvard.edu/events to subscribe to our Google calendar, manage your subscription to this mailing list, or access video and audio recordings of previous seminars. _______________________________________________ Iacs-events mailing list Iacs-events(a)seas.harvard.edu https://lists.seas.harvard.edu/mailman/listinfo/iacs-events

10 years, 5 months

[Aspuru-Guzik group list] [qip] Friday the 22

by Edward Farhi

Hi Quanta We will meet tomorrow at 11:00 in our usual spot, 6-310. Mohammad Bavarian will tell us about his recent work with Peter Shor. At 1:30 we have a talk by Max Tegmark. See you then. Eddie ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: Edward Farhi Cecil and Ida Green Professor of Physics Director Center for Theoretical Physics Massachusetts Institute of Technology 6-300 Cambridge MA 02139 617 253 4871 ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

10 years, 5 months

[Aspuru-Guzik group list] Excitonics Seminar: TODAY, Nov. 21, 2013

by Catherine M Bourgeois

Please post and forward to your group(s). _________________________________ Center for Excitonics Seminar Series<http://www.rle.mit.edu/excitonics/events.htm> Thursday, Nov 21, 2013 3:00 - 4:00 PM RLE Haus Room: 36-428 Programming Matter on Nanoscale Oleg Gang, Center for Functional Nanomaterials, Brookhaven National Laboratory Abstract: In the last decade nanoscale objects emerged as a novel type of matter with unique functional properties and a plethora of prospective applications. Although a broad range of nano-synthesis methods has been developed, our abilities to organize these components in arbitrarily designed architectures in space and time are still quite limited. In this regard, an incorporation of biomolecules into a nano-object design provides a unique opportunity to establish highly selective and reversible interactions between components of nano-systems. Such bio-encoding can provide a syntax of inter-particle interactions. Consequently, programming of complex and dynamically tunable systems via self-assembly becomes conceptually feasible: biomolecules act as site-specific scaffolds, smart assembly guides and reconfigurable structural elements. I will discuss our advances in addressing this problem using the DNA platform, in which a high degree of addressability of nucleic acids is used to direct the formation of structures from nanoscale synthetic components. Our work explores the leading parameters and principles of programmable organization of inorganic nano-components into well-defined three-dimensional superlattices, two-dimensional membranes and finite-sized clusters. Our progress on the assembly of structures with designed lattice symmetries and clusters with predetermined architectures will be discussed. The realizations of switchable and tunable systems, as well as the relevance of these approaches to optical applications will be also demonstrated. Research is supported by the U.S. DOE Office of Science and Office of Basic Energy Sciences under contract No. DE-AC-02-98CH10886. Bio Oleg Gang received his M.Sc. in 1994 and his Ph.D. in 2000, both from Bar-Ilan University, Israel. He was a Postdoctoral Rothschild Fellow at Harvard University from 2000 - 2002 and a Postdoctoral Goldhaber Fellow at Brookhaven National Laboratory (BNL) from 2002-2004. In 2004, he worked as Assistant Scientist at the Center for Functional Nanomaterials (CFN) at BNL, and in 2006 he became an Associate Scientist at CFN. He currently is Leader for Soft Matter and Bio-Nanomaterials Theme in CFN and is Adjunct Professor of Chemistry at SUNY, Stony Brook, NY. His research focuses on assembly of clusters and extended arrays (2D and 3D) from nanoscale components of multiple types driven by DNA recognition, chain effects and geometrical factors. He and his team's work explores how bioencoding of nanoparticle can guide the formation of well-defined structures, how the morphology of those self-organized structures can be dynamically regulated, and what factors govern system's phase behavior. Light Refreshments will be served 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

10 years, 5 months

[Aspuru-Guzik group list] Prof. Fred Manby visit December 3 - Early warning

by Johannes Hachmann

Hi everybody, Prof. Fred Manby (http://www.chm.bris.ac.uk/pt/manby/ ) from the University of Bristol (UK) will be visiting the Boston area to give a talk as part of the shared Harvard/MIT/BU Greater Boston Theoretical Chemistry Seminar series. The title of his presentation is "Electron correlation in density functional and coupled cluster theory" (please find his abstract below). Prof. Manby will be visiting the Harvard campus on Tuesday, December 3 and we will have a group slot sometimes that day (more details later). As always, you are strongly encouraged to show up for the group slot and the talk. The seminar will be on Wednesday, December 4, 4:00pm at MIT, building 4-163. Best, Johannes ----------------------------------------------------------- Prof. Fred Manby (University of Bristol): "Electron correlation in density functional and coupled cluster theory" http://www.chm.bris.ac.uk/pt/manby/ Wednesday, December 4, 4-6pm MIT Building 4, Room 163 Abstract: Electron correlation is treated very differently in density functional theory and in wavefunction-based methods like coupled-cluster theory. Here I will show that there are some interesting points of connection, illustrated first through a new kind of correlation functional derived from many-body theory using the Unsöld approximation; and second through an intriguing modification of coupled-cluster theory that probes one of the most dogmatically accepted assumptions of electronic structure theory: that one should never contemplate breaking the Pauli principle. Greater Boston Theoretical Chemistry Seminar ----------------------------------------------------------- Dr. Johannes Hachmann Research Associate Harvard University Department of Chemistry and Chemical Biology 12 Oxford St, Rm M104A Cambridge, MA 02138 ----------------------------------------------------------- Starting 01/2014: Assistant Professor University at Buffalo The State University of New York Department of Chemical and Biological Engineering Center of Excellence in Materials Informatics Furnas Hall Buffalo, NY 14260 http://www.cbe.buffalo.edu/people/full_time/j_hachmann.php -----------------------------------------------------------

10 years, 5 months

[Aspuru-Guzik group list] FW: Excitonics Seminar: TOMORROW, Nov. 21, 2013

by Catherine M Bourgeois

10 years, 5 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] group meeting this Thursday: Dr. Xavier Andrade

by Ryan Babbush

Hi Everyone, This Thursday at 2:30pm in the Division Room, Xavier will be presenting his work on compressed sensing. An abstract and title for Xavier's talk is included below. Immediately following this group meeting we plan to have some cake to celebrate Sule who will be leaving the group soon to start a professorship in Ankara, Turkey. ================================= CSI: Compressed Sensing Investigation ================================= Compressed sensing (or compressive sampling) is a method originally developed by signal analysis community to minimize the data required to reconstruct a signal, based on the ideas of incoherent sampling and sparse optimization. In this talk I will discuss the current efforts in the Aspuru-Guzik group to apply compressed sensing and related techniques to computational chemistry. The objective is to show you why I think compressed sensing has a great potential for computational science. The talk will start with a brief introduction of the compressed sensing, followed by a discussion of the applications to obtain frequency resolved information from real-time simulation, where compressed sensing and super-resolution methods have shown to outperform the standard Fourier transform methods. Next I will discuss the effort to integrate compressed sensing at the core of computational simulation methods to maximize the amount of information that can be obtained from each computation. Our first application is to accelerate the calculation of costly matrices, that are common in electronic structure, for example the Hessian required for the calculation of molecular vibrational modes. -- Ryan Babbush | PhD Student in Physics (949) 331-3943 | babbush(a)fas.harvard.edu Harvard University | Aspuru-Guzik Group 12 Oxford Street | 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

10 years, 5 months

[Aspuru-Guzik group list] Alex Eisfeld is here

by Semion Saikin

Dear Group, Alex Eisfeld is here. He is officially located in Siberia for these several days, but I guess will stay somewhere on the first floor for the most of the time. If you would like to talk to him find him yourself or email to me. I'm not making any schedules but can help you with finding Alex :) thank you, Semion -- ******************************************** 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 ********************************************

10 years, 5 months

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aspuru-list November 2013