aspuru-list December 2013

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[Aspuru-Guzik group list] geting to Theochem

by Joey Goodknight

Let's meet outside the big office at 3:30 to take the T to theochem.

10 years, 5 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] Fred Manby's TheoChem talk TODAY

by Johannes Hachmann

Hi everybody, A quick reminder that Fred Manby's TheoChem talk is this afternoon. I hope many of you can make it so that we have a strong showing in our seminar series. 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 ----------------------------------------------------------- _______________________________________________ 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] Excitonic Seminar: Tomorrow. Dec. 5, 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

[Aspuru-Guzik group list] Special Group Meeting: Dr Marshall Newton, Friday 2pm

by Thomas Markovich

Hi All, We'll have a special group meeting on Friday at 2pm in the division room to hear Dr Marshall Newton speak. Talk title and abstract will be provided when I get them. Hope to see you there! Best, Thomas

10 years, 5 months

[Aspuru-Guzik group list] [qip] Fwd: [Theory-seminars] TALK: Wednesday 12-11-2013 Algorithms and Complexity Seminar: Information causality, Szemerédi-Trotter and algebraic variants of CHSH by Mohammad Bavarian

by aram harrow

This talk is likely to be interesting to many of us. ---------- Forwarded message ---------- From: <calendar(a)csail.mit.edu> Date: Wed, Dec 4, 2013 at 12:01 AM Subject: [Theory-seminars] TALK: Wednesday 12-11-2013 Algorithms and Complexity Seminar: Information causality, Szemerédi-Trotter and algebraic variants of CHSH by Mohammad Bavarian To: theory-seminars(a)csail.mit.edu, seminars(a)csail.mit.edu, compalgsem(a)lists.csail.mit.edu Beyond XOR Games: Information causality, Szemerédi-Trotter and Algebraic Variants of CHSH Speaker: Mohammad Bavarian Speaker Affiliation: MIT Host: Ilya Razenshteyn Date: Wednesday, December 11, 2013 Time: 4:00 PM to 5:00 PM Location: 32-G575 The CHSH game is arguably the most well-studied game in quantum information theory, and plays a crucial role in applications to quantum cryptography and complexity. CHSHq is a natural larger alphabet generalization of CHSH introduced by Buhrman and Massar. In CHSHq, two parties receive x,y?Fq uniformly at random, and each must produce an output a,b?Fq without communicating to the other. They succeed if a+b=xy in Fq. In this work, we obtain the first asymptotic results on the quantum and classical values of these games. Our main result regarding the quantum value of CHSH_q is an upper bound of O(q?1/2). Regarding the classical value of the game, we prove an improved upper bound O(q?1/2??0) in the case of q=p2k?1. We complement this with a tight lower bound of ?(q?1/2) for q=p2k. We believe the techniques established here to obtain the above results are interesting in their own right, and could find applications in other contexts. For example, the geometric view we develop while studying the classical value of CHSHq reveals an intimate connection between this game and the celebrated finite field Szemeredi-Trotter theorem of Bourgain-Katz-Tao (GAFA 14.1 (2004)). This connection could also be useful in pseudorandomness, and especially the study of multi-source extractors. Another novel point is an information theoretic result proved as an intermediate step in our quantum upper bound, which resolves an open problem of Pawlowski and Winter (Phys. Rev. A 85.2 (2012)). An important fact regarding the task of studying CHSHq, and generally any game with q>2, is that we cannot rely on the powerful result of Tsirelson on SDP characterization of the quantum value of games, which is only known for XOR games (a subclass of q=2 games). As a result, there are few examples and techniques available for analyzing quantum games with q>2. Hence, one main contribution of this work is to expand on the set of tools and examples in a setting beyond the relatively well-understood case of XOR games. Joint work with Peter Shor. Relevant URL: For more information please contact: Joanne Talbot Hanley, 617-253-6054, joanne(a)csail.mit.edu _______________________________________________ Theory-seminars mailing list Theory-seminars(a)lists.csail.mit.edu https://lists.csail.mit.edu/mailman/listinfo/theory-seminars _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

10 years, 5 months

[Aspuru-Guzik group list] ITAMP topical lunch discussion: Thursday December 5 @ 12:00

by tony.lee＠cfa.harvard.edu

ITAMP Topical Lunch Discussion Date: Thursday, December 5 Time: 12:00-1:30 As always pizza will be served. Location: B-106 @ Center for Astrophysics (60 Garden Street) Directions: after entering the lobby of the CfA, turn right to enter the hallway of the B building. In the hallway, turn right again, and B-106 is there. Speaker: Anatoli Polkovnikov Title: Geometry of quantum systems and non-adiabatic response Abstract: I will discuss how quantum geometry encoded in the Berry curvature and the Fubini-Study metric tensor can be used for characterization of phases and phase transitions and how it is related to dynamical response coefficients: Coriolis force and the inertia mass.

10 years, 5 months

[Aspuru-Guzik group list] In ONE HOUR group slot for meetings with Prof. Fred Manby

by Johannes Hachmann

Hi everybody, Just a quick reminder that our group slot with Fred Manby will be in one hour (4:30-6pm). A hope many of you will show up to talk to our visitor. Cheers, Johannes > -----Original Message----- > From: Johannes Hachmann [mailto:jh@chemistry.harvard.edu] > Sent: Monday, 02 December, 2013 16:54 > To: A-G Group > Subject: RE: Prof. Fred Manby visit December 3 - Early warning > > Hi everybody, > > We have a group slot with Fred tomorrow from 4:30pm to 6pm in the > meeting area in front of Alan's office. I hope many of you will come. Fred is > one of the most creative quantum chemists around and an awfully nice > person. Don't miss out on this excellent opportunity to chat to one of the > foremost scientists in theoretical chemistry! > > Cheers, > > Johannes > > > -----Original Message----- > > From: Johannes Hachmann [mailto:jh@chemistry.harvard.edu] > > Sent: Wednesday, 20 November, 2013 17:58 > > To: A-G Group > > Subject: Prof. Fred Manby visit December 3 - Early warning > > > > 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] John Pendry - Dec. 4, 2013 - HQOC/ITAMP Joint Quantum Sciences Seminar

by Hamilton, Joan

**HQOC/ITAMP Joint Quantum Sciences Seminar** ***Wed, Dec. 4th, 4:00 PM, Jefferson 250*** ****John Pendry, Imperial College London**** Transformation Optics Shapes Metamaterials Metamaterials offer a huge range of new electromagnetic properties: negative refraction, spatial inhomogeneity to name only two. To exploit the possibilities offered in this new world we need a new design tool. Maxwell’s equations are exact at the classical level but lack transparency; Snell’s law is elegantly visual, an aid to the imagination, but fails to account for many vital aspects of electromagnetism. Transformation optics retains an intuitive appeal, replacing the rays of Snell’s law with the field lines of Maxwell whose equations it represents exactly. Student Presentation by Kevin Vora, Mazur Group, “Metamaterials through Nanofabrication on a not-so-nano scale” Student Presentation will begin at 4:00 PM Refreshments will be served from 4:10-4:30 PM Guest Presentation will begin at 4:30 PM Joan Hamilton Faculty Assistant to Profs. Greiner and Lukin HQOC Laboratory Administrator HUCTW Local Union Representative Harvard University Department of Physics 17 Oxford Street Cambridge, MA 02138 P: (617) 496-2544 F: (617) 496-2545

10 years, 5 months

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

by Alan Aspuru-Guzik

---------- Forwarded message ---------- From: *Nicole Van Deusen* Date: Monday, December 2, 2013 Subject: Webinar Invitation - 12-12-13 To: Alan Aspuru-Guzik <alan(a)aspuru.com> Nicole Van Deusen has registered you to attend the following Webinar: *An Overview of Schrodinger Materials Science Suite on December 12, 2013* *Time: 11am PDT / 2pm EDT* Meeting Number: 626 954 930 Meeting Password: materials ------------------------------------------------------- To join this meeting (Now from mobile devices too) ------------------------------------------------------- 1. Go to https://schrodinger.webex.com/schrodinger/j.php?J=626954930&PW=NMDM2MDA2MDkx 2. If requested, enter your name and email address. 3. If a password is required, enter the meeting password: materials 4. Click "Join". 5. Follow the instructions that appear on your screen. ------------------------------------------------------- Audio conference information ------------------------------------------------------- To receive a call back, provide your phone number when you join the meeting, or call the number below and enter the access code. Call-in toll-free number (US/Canada): 1-877-668-4490 Call-in toll number (US/Canada): 1-408-792-6300 Global call-in numbers: https://schrodinger.webex.com/schrodinger/globalcallin.php?serviceType=MC&E… Toll-free dialing restrictions: http://www.webex.com/pdf/tollfree_restrictions.pdf Access code:626 954 930 Kind regards. Nicole Nicole Van Deusen Schrödinger | Materials Science Group Office: (858) 348-8043 x608 Cell: (619) 851-8227 Email: nicolev(a)schrodinger.com <javascript:_e({}, 'cvml', 'nicolev(a)schrodinger.com');> http://www.schrodinger.com *From:* Alan Aspuru-Guzik [mailto:alan@aspuru.com <javascript:_e({}, 'cvml', 'alan(a)aspuru.com');>] *Sent:* Monday, December 02, 2013 5:58 PM *To:* Nicole Van Deusen *Subject:* Re: Webinar Invitation - 12-12-13 Dear Nicole, Many thanks! I will attend the January one or watch the recorded one, but encouraged many of my group members to attend. 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 On Mon, Dec 2, 2013 at 6:10 PM, Nicole Van Deusen < nicole.vandeusen(a)schrodinger.com <javascript:_e({}, 'cvml', 'nicole.vandeusen(a)schrodinger.com');>> wrote: 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 <javascript:_e({}, 'cvml', 'nicolev(a)schrodinger.com');> http://www.schrodinger.com -- 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

10 years, 5 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] group meeting this Thursday: Dr. Sarah Mostame

by Ryan Babbush

Hi Everyone, This week Sarah will be presenting group meeting. We'll meet in the Division Room at our regular time of 2:30pm. An abstract and title for Sarah's talk is provided below. =================================== Applications for Digital Quantum Simulators =================================== Problems associated with quantum many-body systems are notoriously difficult to solve even with modern digital computers. Feynman envisioned an approach to solve these problems by using one quantum system as a platform for simulating another, a technique that now is referred to as quantum simulation. There are two main approaches to quantum simulation: digital and analog. Digital quantum simulation exploits the universality of a quantum computer to carry out the simulation, whereas analog quantum simulation requires that one engineers a specific quantum system that generally is only applicable to a specific simulation or a small class of simulations. In this talk, I will focus on the digital approach and highlight recent theoretical and experimental progress developed in this area. -- 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

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aspuru-list December 2013