aspuru-list September 2013

aspuru-list@lists.fas.harvard.edu

41 participants
70 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] xsede computing grant application

by Er, Suleyman

Dear all, If you are interested in using some extra computing resources outside Harvard, then the xsede network is a good choice. We can combine research topics that are "in the same field of science" as the Clean Energy Project. Please see below if you are interested: 1. Renewal: A submission should be a "renewal" if a PI (a) has had an allocation of the same request type, which was active within the past two years, (b) is continuing the same or similar line of research, and (c) is in the same field of science. A renewal request must address the progress of the prior allocation's research. Please check the resources on the xsede portal first if they satisfy your project needs. Also, I strongly suggest you to read the allocation policies and the request steps before you draft your contribution. The submission deadline for the next round of allocations is Oct 15th. https://portal.xsede.org/group/xup/allocation-policies We can work together to shape a proposal draft sometime next week. Let me know if you are interested. Best, Suleyman Süleyman Er, PhD http://aspuru.chem.harvard.edu/suleyman-er/

10 years, 6 months

[Aspuru-Guzik group list] The first theochem of the semester (Attila Szabo)

by Jarrod McClean

Hi All, Attila Szabo, one of the two people behind everyone's favorite electronic structure book, will be visiting us this week. He will be at Harvard on Tuesday and there will be an open meeting with him for students and post docs from 4:30PM to 6:00PM (Location to be announced, likely the Division Room). Please drop by for some length of time to say hello if you can. If you have not participated before with Theochem, it's a great way to get to know faculty in the field and to learn from the experiences of the theorists who came before you! We will also be going out to dinner with him on Tuesday, and there are still a few slots open, so you can contact me if you are interested. As always, there will be a talk on Wednesday, and if my sales pitch above didn't get you excited for it, his title and abstract certainly will: Time: 4:00PM Wednesday (10/2/13) Place: MIT Building 4 Room 163 Title: HOW TO DO RESEARCH BY CHANGING NOTATION Abstract: The interrelation among the following will be discussed: particle-in-a box, Huckel theory, harmonic oscillator, the polarizability of the hydrogen atom, trapping and first passage times, free energy of a confined random coil, turnover times in enzyme catalysis, gambler's ruin, kinetics of ligand binding to hemoglobin, Levinthal's paradox in protein folding, cyclization of a polymer, and force induced rupture of a single molecule. If you want to see some of the other speakers we have lined up for the semester/year, you can check out the full line up at: http://people.bu.edu/theochem/schedule.html ~Jarrod

10 years, 6 months

[Aspuru-Guzik group list] Falskbox Upgrade

by Trepte, Kai

Hi Everyone: Thank you for sharing your files. We learned a lot - the primary item is that you all have a lot of files. Flaskbox had some issues with that (slow uptake) but we think we have resolved that issue. Thanks to all of you who reported slow performance. Keep the comments coming. In this release, we have added a new feature "Freeze." If you look next to the search box you will see a button named "Tools." If you click this you will see freeze. Using this feature will allow you to mark a group of files with a tag so that they you can save them as a group. In this way, you can freeze a document and its data with a name so that you can easily come back to it. As always, keep the issues, improvements and comments coming. We really appreciate it. With Respect, Team Flaskbox

10 years, 6 months

[Aspuru-Guzik group list] Flaskbox Status Update

by Kai Trepte

Hi Everyone: The outpouring of files has been wonderful. We really appreciate it. We have found some issues as a result of the data influx. The main issue is that the initialization process has been taking a very long time; it just completed at 4pm today. We have been hard at work resolving the issue - so if we have missed any of your share requests, we will add them on Monday when we have things sorted out. We are working to make the fix this evening which will result in the system being down from 5pm to 8pm. When the system comes up it will pick up all of the activity that took place during that time. We really appreciate you working with us as we move through the alpha testing process. Thank you for your comments and suggestions. I will follow up with you as we learn more. With Respect, Team Flaskbox

10 years, 6 months

[Aspuru-Guzik group list] [IACS-events] REMINDER: IACS Seminar featuring Sadasivan Shankar on Friday, September 27

by Info, IACS

Date: Friday, September 27, 2013 Location: Maxwell-Dworkin G115, 33 Oxford Street, Cambridge, MA 02138 Speaker: Sadasivan (Sadas) Shankar, IACS's Distinguished Scientist in Residence & Senior Principal Engineer and Program Leader for Materials Design, Design and Technology Group, Intel Corp Time: Informal lunch with speaker, 12:30pm. Talk, 1:00pm Title: Prediction, Renaissance, and Cognition - 3 Questions for Computing Abstract: With the increasing power of computing, humans appear to be on the verge of a golden era in use of computing to address problems in all areas including energy, health, and information. Extrapolating the ever-increasing efficacy of hardware and software, it appears that we are moving towards to be totally predictive and even exceed the computing power of the brain. Based on our work on several aspects of modeling covering areas of chemistry and materials science, we will address the feasibility of such a vision and look back to history and renaissance to distill the lessons for the future of computing. In this journey, we hope to take you back to the future in which prediction has been one of the most sought after goals for humans. Speaker bio: Sadasivan (Sadas) Shankar is a Senior Principal Engineer in Intel and initiated and led the Materials Design Program in Intel since 2006, one of the first of these efforts in the industry. Over his tenure at Intel, he has worked on multiple aspects of technology development in Intel covering from designing materials atomically to using thermodynamic principles for understanding energy efficiency of computing, to bridge research to manufacturing. Several of his team’s efforts aided in technology adoption of over 8 generations of size scaling, and have been recognized by multiple divisional and corporate awards. Recently, his team’s work was also featured in journal Science and in TED. He is the co-inventor in over 23 patent filings and co-author of over 100 external publications and presentations including 2 book chapters. Sadasivan earned his Ph.D in Chemical Engineering and Materials Science from University of Minnesota-Minneapolis. Sadasivan is involved in several collaborative initiatives with Semiconductor Research Corporation, NIST, Department of Energy, and President’s Materials Genome Initiative. He also works with several universities and research labs for development of new methods in material science and chemistry. Currently, Sadasivan is the Distinguished Scientist in Residence at the Institute of Applied Computational Sciences in Harvard University, Cambridge, Massachusetts. ************************* Upcoming IACS Seminars The next IACS seminar will be held on Friday, 10/11 by Dmitri "Mitya" Chklovskii, Lab Head at Janelia Farm Research Campus, Howard Hughes Medical Institute 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, 6 months

[Aspuru-Guzik group list] Reminder: Group meeting now

by Xavier Andrade

Division room

10 years, 6 months

[Aspuru-Guzik group list] how to use our new GPU cluster

by Christoph Kreisbeck

Dear group, as you all know our group got a new playground with 32 powerful GPUs! I wrote an entry in our wikipage htttps:// aspuru.wikidot.com/computation#toc8 that illustrates how to submit a GPU job, how to launch GPU-jobs in interactive mode and how to use Terachem (here Sam and Adrian are the experts). Have fun using our new toy! Best Christoph

10 years, 6 months

[Aspuru-Guzik group list] [qip] Michael Bremner visiting

by aram harrow

Dear quanta, Michael (Mick) Bremner is visiting from UTS (Sydney) from now until Oct 3. He's interested in Hamiltonian complexity and related questions. His office is 6C-435 while he's here, so you can say hello to him there, or write him at <michael.bremner(a)uts.edu.au>. -aram _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

10 years, 6 months

[Aspuru-Guzik group list] [qip] Friday

by Edward Farhi

Hi Quanta On Friday we will have our group meeting at 11:00 in 6-310 and Sean will give us a presentation on his work. At 1:30 we have our seminar in 6C-442 with Joe Traub. Abstract below. See you then. Eddie > ALGORITHMS AND COMPLEXITY FOR QUANTUM COMPUTING > > J.F. TRAUB > COMPUTER SCIENCE DEPARTMENT > COLUMBIA UNIVERSITY > (ON SABBATICAL AT HARVARD) > > ABSTRACT > > We introduce the notion of strong quantum speedup. To compute this speedup one must know the classical computational complexity. What is it about the problems of quantum physics and quantum chemistry that enable us to get lower bounds on the classical complexity? We then turn to a particular problem, the ground state of the time-independent Schroedinger equation for a system of p particles. The classical deterministic complexity of this problem is exponential in p. We provide an algorithm for solving this problem on a quantum computer with cost linear in p. Thus this problem can be easily solved on a quantum computer. Some researchers in discrete complexity theory believe that quantum computation is not effective for eigenvalue problems. One of our goals is to explain this dissonance. We do not claim separation of the complexity hierarchy since our complexity estimates are obtained using specific kinds of oracle calls. We end with a selection of research directions ! and where to learn more. ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: 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, 6 months

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aspuru-list September 2013