aspuru-list October 2013

aspuru-list@lists.fas.harvard.edu

34 participants
87 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] Special group meeting 2-3pm November 5, 2013 with a postdoctoral candidate

by Dmitry Zubarev

Dear Colleagues, Dr. Brett Savoie (Northwestern U, Ratner Group) will be visiting our group on November 5, 2013. His research interests include organic photovoltaics, amorphous materials, and charge/energy transport in molecular networks. There are five time-slots for personal meetings with Brett in the morning: 9:30 - 10:00am, 10:00 - 10:30am, 10:30-11:00am, 11:00 - 11:30am, and 11:30 - 12:00pm. Please make sure to pick one of these times, let me know, and have your name in the schedule. We also need two (2) volunteers to join our guest for lunch from 12:00pm till 1:30pm. Everyone is strongly encouraged to attend Brett's talk at 2:00pm in the Division Room. The title and abstract follow. *Title:* "Electrons Climbing Trees: The Molecular Networks Responsible for Charge Transport and Generation in Amorphous Organic Materials" *Abstract:* In this talk, I'll walk through the principle challenges to predictively designing amorphous organic materials, using organic photovoltaic materials as an example. A springboard for this discussion is the empirical observation that some structurally disordered organic films manage to macroscopically transport energy and charge, even in the absence of periodic order. I'll show how network theory is the natural language for describing the inherent complexity and richness of these systems, and discuss some recent results. Namely, a new methodology is developed that utilizes network analysis to identify the hierarchical importance of the many possible intermolecular interactions in the amorphous phase. On the basis of results obtained from this methodology, it will be argued that the functional robustness of certain families of organic materials to structural disorder arises from their ability to create spatially extended electrical networks. Best, Dmitry

10 years, 5 months

[Aspuru-Guzik group list] [IACS-events] REMINDER: IACS Seminar featuring Mercè Crosas on Friday, October 25

by Baker, Natasha

Date: Friday, October 25, 2013 Location: Maxwell-Dworkin G115, 33 Oxford Street, Cambridge, MA 02138 Speaker: Mercè Crosas, Director of Data Science at the Institute for Quantitative Social Science, Harvard University Time: Informal lunch with speaker, 12:30pm; Talk, 1:00pm. Title: 10 Simple Rules for the Care and Feeding of Scientific Data Abstract: Increasingly, scientific publications and claims are based on ever-increasing volumes of data. Once the publication is complete, it is often difficult for others to locate the data and accompanying analyses, and once located, often challenging to make sense of them. For scientific results to continue being subject to verification and extension, we in the scientific community must ensure that good data management, with sufficient transparency and accessibility of data and analyses, become essential and ordinary elements of the research cycle. In this paper, we present 10 simple rules to help scientists towards this goal. Speaker bio: Mercè Crosas is the Director of Data Science at the Institute for Quantitative Social Science (IQSS) at Harvard University. Her team includes the Dataverse Network project, data acquisition and curation, the Murray Research Archive, statistical programming (Zelig and other R statistical packages), and the Consilience project on text analysis. She is currently collaborating with: 1) the Data Privacy Lab to address concerns about sharing sensitive data for research, 2) PKP's Open Journal System to establish a permanent link between open access publications and their accompanying data, 3) the DataBridge project to develop sociometric tools for research data, 4) the Seamless Astronomy group to link astronomy data to literature, and is co-leading a global initiative to define the Declaration of Data Citation Principles. Mercè Crosas joined IQSS in 2004 as software development lead of a data sharing project, which later became the Dataverse Network. Before joining IQSS, she worked in the educational software and biotech industries, leading software development teams. Prior to that, she was a researcher at the Harvard-Smithsonian Center for Astrophysics, She earned a Ph.D. in Astrophysics from Rice University and a B.S. in Physics from the Universitat de Barcelona, Spain. ************************* Upcoming IACS Seminars The next IACS seminar will be held on Friday, 11/8. Ben Vigoda, Director of Analog Devices Lyric Labs, will present on "Probabilistic Programming and Probability Processing." 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 first

by Edward Farhi

Hi Quanta We will meet tomorrow at 11:00 in our usual spot. Paola Cappellaro will tell us about what she has been doing. At 1:30 there will be a talk by Aram Harrow in 6c 442. See you tomorrow! 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] ITAMP topical discussion: FRIDAY November 1 @ 1:00 pm (NOTE UNUSUAL TIME)

by tony.lee＠cfa.harvard.edu

Dear Friends, On FRIDAY, November 1, there will be an ITAMP topical lunch discussion. Tea Room (P-226) @ CfA (60 Garden Street) Time: 1:00-2:30 pm As always pizza will be served. *NOTE UNUSUAL TIME AND DAY* Speaker: Norman Yao Title: Many-body localization with dipoles Abstract: Statistical mechanics is the framework that connects thermodynamics to the microscopic world. It hinges on the assumption of equilibration; when equilibration fails, so does much of our understanding. In isolated quantum systems, this breakdown is captured by the phenomenon known as many-body localization. Many-body localized phases violate Ohm's law and Fourier's law as they conduct neither charge nor heat; they can exhibit symmetry breaking and/or topological orders in dimensions normally forbidden by Mermin-Wagner arguments; they hold potential as strongly interacting quantum computers due to the slow decay of local coherence. In this talk, I will briefly introduce the basic phenomena of many-body localization and review its theoretical status. To date, none of these phenomena has been observed in an experimental system, in part because of the isolation required to avoid thermalization. I will consider several dipolar systems which we believe to be ideal platforms for the realization of MBL phases and for investigating the associated delocalization phase transition. The presence of strong interactions in these systems underlies their potential for exploring physics beyond that of single particle Anderson localization. However, the power law of the dipolar interaction immediately raises the question: can localization in real space persist in the presence of such long-range interactions? I will review and extend several arguments producing criteria for localization in the presence of power laws and present small-scale numerics regarding the MBL transition in several of the proposed dipolar systems. Joint work with: C. R. Laumann, S. Gopalakrishnan, M. Knap, M. Mueller, E. A. Demler, M. D. Lukin Looking forward to seeing you there, Tony Lee

10 years, 5 months

[Aspuru-Guzik group list] [qip] seminar tomorrow 1:30pm, speaker = me

by aram harrow

Dear quanta, I didn't see this email go out before, so I am self-promoting. Tomorrow at 1:30pm in the usual place (6C-442) I will talk about my recent paper http://arxiv.org/abs/1310.0017 titled "Product-state approximations to quantum ground states." It can be thought of as a CS approach to mean-field theory, describing circumstances under which the ground-state energy of local Hamiltonians can be approximated by using product states (thus putting the local Hamiltonian problem in NP) and when these product states can be found efficiently (thus putting the problem in P). The main technique used is information theory, but in one case, we also use a SDP (semi-definite programming) hierarchy. -aram _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

10 years, 5 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] group meeting tomorrow: Dr. Johannes Hachmann

by Ryan Babbush

Hi Everyone, Johannes (soon to be Professor Johannes) will be presenting his final group meeting in the Aspuru-Guzik group this Thursday. We'll meet at 2:30 in the Division. An abstract for Johannes' talk is included below. ================================================= High-throughput quantum chemistry & Big Data techniques for the rational design of organic photovoltaics ================================================= In my last group meeting in the Aspuru-Guzik Group I will review what we have done in the Clean Energy Project over the past few years, present our most recent results, and discuss the things to come in the future. -- 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] -- Special AAG group meeting: Nov 6th, 1:30 pm, Division Room.

by Er, Suleyman

Dear AAG members, Dr. Jorge Aguilera-Iparraguirre (MIT) will be visiting us on November 6, 2013. He will give a talk at 1:30 pm in the Division room titled: "EXPLICITLY-CORRELATED METHODOLOGIES IN THE SEARCH FOR ALTERNATIVE FUELS: THE KORCEK REACTION AND MORE." Abstract: This talk will attempt to explain a three point process: First, the importance of kinetic modeling in the study of alternative fuels. Second, how the implementation of automatic computer generation has had a great impact in the reliability and usability of such models, and third, how the set of explicitly-correlated methods available nowadays (in particular CCSD(T)-F12) has made possible to fill the gaps in accuracy that the kinetic methods have lacked in the pass. As the main topic of the talk, the re-discovery of the Korcek reaction. The subject of our latest research. Using very different techniques, from multireference to explicit- correlated calculations, from Transitions State Theory to liquid phase, all in search for an answer to a thirty years old question. As usual, we have half-hour time windows available for the group members who wants to talk to him. Please see his attached agenda (and CV), and let me know which time suits you the most. We also have openings for an in-house lunch for 3 more people. Best, Suleyman PS. We have to complete this schedule today.

10 years, 5 months

[Aspuru-Guzik group list] Great Technology Company - Meeting In Group Meeting Room On Thursday at 1:00pm

by Trepte, Kai

Hi Everyone: A company that makes profilers and parallel debuggers (http://www.allinea.com/default.aspx) will be presenting their solution. I think it will be very interesting for anyone who is doing parallel processing. The presenter will be Clem Lau, PhD. He will talk about debugging, profiling and CUDA. I hope you will all join me for an interesting presentation. With Respect, Kai

10 years, 5 months

[Aspuru-Guzik group list] Fwd: [Fwd: SIMAC3 Workshop]

by Alan Aspuru-Guzik

Dear all, Please let me know if interested in attending. Best, Alan Alán Aspuru-Guzik | Professor of Chemistry and Chemical Biology Harvard University | 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu | http://about.me/aspuru ---------- Forwarded message ---------- From: Coker, David <coker(a)bu.edu> Date: Tue, Oct 29, 2013 at 1:35 PM Subject: Fwd: [Fwd: SIMAC3 Workshop] To: Alan Aspuru-Guzik <alan(a)aspuru.com> Cc: "Brower, Richard C" <brower(a)bu.edu>, "Coker, David" <coker(a)bu.edu> ** *Sane Attachments*: The attachments in this email have been copied to Dropbox by the magic of SaneBox <http://sanebox.com>. SIMAC3_v2.pdf <https://db.tt/z9zYjJCG> - Dropbox/SaneBox/Coker, David/Fwd_ [Fwd_ SIMAC3 Workshop], 2013-10-29 01.35.53 PM/ * Click the link above or find it in Dropbox with the path of the file provided next to the link. You can also forward this email as usual. Learn more<http://help.sanebox.com/customer/portal/articles/473528-sane-attachments>. You still see the original attachments because some attachments are impossible to strip. * ------------------------------ Hi Alan, I hope all is well with you and that you are enjoying our crisp fall before the big chill sets in! So Rich Brower, a colleague of mine at BU is organizing an interesting NSF supported workshop on algorithms for complex HPC architectures, and he asked me to bring it to the attention of folks around the local area. I thought you might have some people who could be very interested in this topic so please forward the message below along to anyone you can think of and encourage them to register. It is free and NSF will keep us very well fed! Cheers, David. Begin forwarded message: *From: *"Richard C. Brower" <brower(a)bu.edu> *Subject: **[Fwd: SIMAC3 Workshop]* *Date: *October 29, 2013 1:09:04 PM EDT *To: *"Coker, David" <coker(a)bu.edu> *Reply-To: *<brower(a)bu.edu> David, See Flier ATTACHED below. Please ask folks to register so I can get some idea of the count. Cheers, Rich ---------------------------------------------------------------------------------- The third workshop for Software Institute for Methodologies and Abstractions for Codes (SIMAC) Numerical Algorithm for Extreme Computing Architectures November 4-5, 2013 at Boston University http://blogs.bu.edu/simac3/ Sponsored by Center for Computation & Technology -- LSU Center of Computational Science -- BU Hariri Institute for Computing and Computational Science & Engineering -- BU This third SIMAC* workshop will focus on the design of Numerical Algorithms and Software Frameworks to accommodate the increasingly complex environment of multiscale physics and complex heterogeneous HPC architectures. Algorithmic examples include Multigrid(MG), Domain Decomposition(DD)solvers and Adaptive Mesh Refinement(AMR). Hardware examples include GPU and PHI heterogeneous architectures. The goal is to explore existing collaborative teams and frameworks that seek to respond to this disruptive technological landscape and suggest new or improved methods required to keep pace with the evolution of Extreme scale computing. ---------------------------------------------------------------------------------- Cheers, Rich -- Prof. Richard C. Brower Physics Department --- Boston University 590 Commonwealth Ave. Boston, MA 02215 Office: Physics Research Building, Room 581 Tele: 617 353 6052 (BU) 617 253 2599 (MIT) 617 833 5811 (iPHONE) Fax: 617 358 2487 Email: brower(a)bu.edu brower(a)lns.mit.edu David Coker Director, Center for Computational Science Professor of Theoretical Chemistry Department of Chemistry Boston University +1 617 353 2490 (Chem) +1 617 358 0099 (CCS) coker(a)bu.edu http://www.bu.edu/chemistry/faculty/coker http://ccs.bu.edu/

10 years, 5 months

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aspuru-list October 2013