aspuru-list December 2013

aspuru-list@lists.fas.harvard.edu

32 participants
60 discussions

[Aspuru-Guzik group list] [Aspuru-meetings-list] John Tully visiting!

by Ryan Babbush

Hi Group Members, As you might already know, Professor John Tully (a man who needs no introduction) will be in town this week to give several talks. His first talk will be an ITAMP seminar this Monday at 2-3pm in Pfizer lecture hall and is entitled "Chemical Dynamics Beyond the Born-Oppenheimer Approximation". His second talk will be the TheoChem seminar at MIT on Wednesday at 4-6pm. You will inevitably see several advertisements for this talk but I have included his abstract at the bottom of this email. Our group members will be able to meet with Professor Tully from 10:30am until noon on Tuesday. We'll be in the division room - please join us! Furthermore, there are a few spots still available for lunch with Professor Tully on Tuesday. If you are interested, email me right away. *Quantum-Classical Dynamics: Issues and Applications* John Tully, Yale University Conventional Molecular Dynamics (MD) rests on two fundamental assumptions: 1. Nuclear motion evolves by classical mechanics. 2. The forces on the nuclei derive from a single electronic potential energy surface (the Born-Oppenheimer Approximation). There are hosts of chemical processes for which one or both of these assumptions are not adequate. Nuclear motion can exhibit pronounced quantum mechanical effects associated with tunneling, zero-point motion and quantized energy levels. Transitions among multiple electronic states can play a dominant role in processes such as nonradiative transitions, electron transfer, photochemistry, and chemistry at semiconductor and metal surfaces. Mixed quantum-classical dynamics (MQCD) has been an at least partially successful strategy for introducing quantum effects into molecular dynamics simulations, as well as providing a procedure to treat open systems. A crucial concern in MQCD is feedback between the classical and quantum motions. The time-dependent motion of the classical nuclei induces transitions among quantum states. Quantum mechanical transitions, in turn, alter the forces that govern the motion of the classical particles. Proper treatment of this “quantum backreaction” has been a subject of controversy for more than 40 years. Aspects of this issue will be examined, both at a fundamental level and by example. Among the applications presented are the quantum dynamics of proton transfer in solution and inelastic scattering of molecules from metal surfaces. Because metal surfaces exhibit a continuum of infinitesimally spaced conduction electron levels, the latter is an extreme example of anticipated inadequacy of the Born-Oppenheimer Approximation. -- 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, 4 months

[Aspuru-Guzik group list] Fwd: Webinar Invitation - 12-12-13

by Alan Aspuru-Guzik

Dear all, Please see below. All people related to the Samsung projects, Clean Energy Project and Flow Battery project as well as Flaskbox are strongly recommended to attend it. Maybe you can get a room and watch all together (Div room?) I will be busy with another meeting but plan to watch the Dec 23 or the recorded video online. 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: Nicole Van Deusen <nicole.vandeusen(a)schrodinger.com> Date: Mon, Dec 2, 2013 at 6:10 PM Subject: Webinar Invitation - 12-12-13 To: alan(a)aspuru.com Hello Alan, I'd like to invite you to a webinar we’re hosting next week “An Overview of Schrodinger Software for Material Science”. This Webinar will provide an overview as well as highlight key capabilities being offered in the Material Science Suite software package, and other topics such as: - QM-based virtual screening for optoelectronic materials - In silico prediction of thermodynamic properties for disordered systems - Utilization of structure-property relationships in organic electronics The seminar will be hosted by Dr. Shaun Kwak on December 12, 2013 at 11am PDT/2pm EDT. There is no cost to register for this talk, and the speaker will take questions from attendees. Please let me know if you'd like me to register you and send you the Webex login information. If you are not able to attend on the 12th and would like to, we will be delivering this Webinar again on January 23rd. Kind Regards, Nicole Nicole Van Deusen Schrödinger | Materials Science Group Office: (858) 348-8043 x608 Cell: (619) 851-8227 Email: nicolev(a)schrodinger.com http://www.schrodinger.com

10 years, 5 months

[Aspuru-Guzik group list] Fwd: Open positions

by Alan Aspuru-Guzik

---------- Forwarded message ---------- From: *Carlos Pineda* Date: Friday, December 6, 2013 Subject: Fwd: Open positions To: Alan Aspuru-Guzik <aspuru(a)chemistry.harvard.edu> Hello, My home institute is opening faculty positions. In particular they want to hire one or more guys in quantum something (information/optics/etc). They are also interested in other fields (see the link). I would love to have a good colleague nearby working in a similar subject. Please, for the younger ones, if you are interested, apply. If you have questions, ask them. I also send the information to other not so young friends, that might know people looking right now for a position. Notice that you would have to apply soon! Evaluation of candidates will begin on February 1, 2014, so it is suggested to have completed the application by that date. However, applications will be accepted until March 28, 2014. http://www.fisica.unam.mx/posiciones_academicas_ifunam.php Thanks, Carlos -- 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

10 years, 5 months

[Aspuru-Guzik group list] Dr Marshall Newton Group Meeting

by Thomas Markovich

Hi Guys, In a last minute change of plans, Dr Marshall Newton will not be talking to us. Instead, he requested that we speak to him about the research that we're doing. If you're there to meet with him, Alan has requested that we don't use slides. Given his expertise in energy transfer, this meeting may be of particular interest to the excitonics people. The meeting will happen in the division room from 2-330. I look forward to seeing you all there! Best, Thomas

10 years, 5 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] Group meeting next Thursday (not today): Professor Joe Traub

by Ryan Babbush

Hi Everyone, Next Thursday at 2:30pm in the Division Room, Professor Joe Traub from Columbia University will be visiting us. He'll present the following talk at group meeting: 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. -- 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] [qip] Friday

by Edward Farhi

Hi Quanta We are meeting tomorrow, Friday, at 11:00 in 6-310 as usual. Mohammed Amin from D-Wave will be joining us. He is also giving the talk at 1:30. See you there. Eddie ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: Edward Farhi Cecil and Ida Green Professor of Physics Director Center for Theoretical Physics 6-300 Massachusetts Institute of Technology 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] Away from Harvard - Final Reminder

by Marlon Cummings

Dear Friends: We need you to inform us of your travel dates during the Christmas holiday. Please do so no later than Wednesday 5PM. Thanks, Marlon -------------- Marlon G. Cummings Lab Manager, Aspuru-Guzik Group Mallinckrodt M112 Department of Chemistry and Chemical Biology Harvard University 12 Oxford Street Cambridge, MA 02138 617-496-9964 617-496-9411 (fax) http://aspuru.chem.harvard.edu/

10 years, 5 months

[Aspuru-Guzik group list] John Tully visit 12/9

by Cynthia M. Chew

Dear Group, Prof. John Tully (Yale) is visiting Harvard for the ITAMP/CCB Joint Seminar Series. His talk will be on Monday 12/9 at 2pm in Pfizer: "Chemical Dynamics Beyond Born-Oppenheimer". If you are interested in going to the ITAMP-hosted lunch at 12pm, please let me know by Friday (tomorrow) noon. Thanks, Cynthia Cynthia M. Chew Faculty Assistant | Aspuru-Guzik Research Group Department of Chemistry and Chemical Biology | Harvard University 12 Oxford Street | Mallinckrodt 112 | Cambridge, MA 02138 617.496.1716 office | 617.496.9411 fax http://aspuru.chem.harvard.edu/

10 years, 5 months

[Aspuru-Guzik group list] coffee club at 2

by Joey Goodknight

Don't miss the last installment of coffee club today! Before group meeting: 2pm in the kitchen area. -Joey

10 years, 5 months

[Aspuru-Guzik group list] FW: Excitonic Seminar: TODAY, 3 pm, 36-428

by Catherine M Bourgeois

Please post and forward to your group(s) - thanks CENTER FOR EXCITONICS SEMINAR SERIES Directing Self-Assembly of Heterogeneous NanoSystems Alfredo Alexander-Katz, Department of Material Science and Engineering, MIT Thursday, Dec 5, 2013, 3PM RLE Haus Conference Room: 36-428 Abstract Directed self-assembly of block copolymers is a route to obtain tailored 2D patterns on the 10nm scale that have a high degree of order. These patterns are promising for applications in multiple areas, including sub 10nm lithography, light harvesting, and organic electronics. In this talk I will present our work on directed self-assembly of diblock copolymers templated by graphoepitaxial methods. In particular, I will show a new technique that we have pioneered for performing inverse self-assembly in which the input is a given target pattern and the algorithm provides an optimal template solutions for such pattern. Experimental results confirming the predictions will be also presented. Afterwards, I will also discuss about how one can then "dope" the system with other materials as could be nanoparticles and organic components and realize well-ordered functional heterogeneous systems. At the end I will present some future challenges and perspectives in this area. Bio Alfredo Alexander-Katz is the Walter Henry Gale Associate Professor of Materials Science and Engineering at MIT. He received his B.S. in Physics from the National Autonomous University of Mexico (UNAM) in 1998 and his Ph.D. in Physics from the University of California at Santa Barbara in 2004. His thesis focused on understanding the self-assembly of copolymers using novel field-theoretical methods. As an NSF International Postdoctoral Fellow, he studied the dynamics of driven polymers that led to an important discovery unraveling the mystery behind the process of blood clotting at high shear rates. This opened new routes for the development of novel shear responsive materials. As a CNRS postdoctoral researcher at Ecole Superieure de Physique et Chimie Industrielle (Paris, France), he studied charged polymer solutions and their self-assembly with direct applications to fuel cells. His current interests lie in the realm of self-assembly and dynamics of biological soft-materials using a combination of analytical theory and simulations. His group is particularly focused in designing novel polymer-like drug delivery carriers and understanding their response to chemical and physical stimuli. They are also working on understanding the supramolecular self-assembly of chlorophyls in the antennas of Photosynthetic Bacteria which are the most efficient light harvesting organisms on Earth, as well as studying the dynamics of driven soft systems in general. This research is highly interdisciplinary, and lies at the interface of materials, biology, physics, chemistry and medicine. Add to calendar [cid:image002.png@01CEEF39.3679F660] 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

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aspuru-list December 2013