aspuru-list July 2011

aspuru-list@lists.fas.harvard.edu

14 participants
32 discussions

[Aspuru-Guzik group list] [Aspuru-meetings-list] Group meeting by John tomorrow

by Joel Yuen

When: Friday July 22, 2011 from 11:30 AM to 12:30 PM Where: Cabot Division Room at Mallinckrodt What: John is up for group meeting: "Title: Is quantum chemistry ready for coherent transport, and vice-versa? Abstract: The question of incoherent or coherent energy transport boils down to roughly whether the reorganization energy or the site coupling are the larger quantity. On the molecular scale, both are < 300 cm^{-1}=1kcal/mol, whereas TDDFT is routinely in error by 1600 cm^{-1}. Can quantum chemistry predict coherent transport? Likewise should we even consider running a TDC coupling if the fate of transport rests on so little energy? I report on my efforts to reproduce a dimer coherent transport experiment without assuming system information or a bath spectral density. A few slides will survey the differences between the Hamiltonians one usually assumes for a transport model, and those which one might calculate via quantum chemistry. Three related molecules whose transport has been well-characterized are then simulated in detail. It's found that the usual assumptions about negligibly short range of non-classical coulomb couplings is thoroughly violated when chromophores are less than 5 Angstroms apart. Likewise that Quantum Chemistry's excited state methods are barely up-to the task of predicting these phenomena. " -- Joel Yuen-Zhou PhD candidate in Chemical Physics Harvard University CCB, 12 Oxford St. Mailbox 107, Cambridge, MA, USA. _______________________________________________ Aspuru-meetings-list mailing list Aspuru-meetings-list(a)lists.fas.harvard.edu http://lists.fas.harvard.edu/mailman/listinfo/aspuru-meetings-list

12 years, 9 months

[Aspuru-Guzik group list] Survey: Do you want a kneeling Chair?

by sarah.mostame＠gmail.com

If you have trouble viewing or submitting this form, you can fill it out online: https://spreadsheets.google.com/spreadsheet/viewform?formkey=dGNkMkswbDJBem… Survey: Do you want a kneeling Chair? Since some new chairs can be provided for the group, Alan would like to know if anyone is interested to have a kneeling chair or you are unhappy with your current chair and want a new one. Please fill out the following survey and send it back as soon as you can. Your name Please choose one of the following options I want a kneeling chair I want a new chair but not a kneeling I am happy with my current chair Powered by Google Docs Report Abuse - Terms of Service - Additional Terms

12 years, 9 months

[Aspuru-Guzik group list] Fwd: [ PSI-K ] R & D Staff Member, Nanomaterials Theory, Oak Ridge National Laboratory

by Alan Aspuru-Guzik

Dear all, A good advertisement for a staff member at Oak Ridge National Lab! Alán Aspuru-Guzik | Associate Professor Harvard University | Department of Chemistry and Chemical Biology 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu | http://about.me/aspuru ---------- Forwarded message ---------- From: PSI-K <psik-coord(a)dl.ac.uk> Date: Wed, Jul 20, 2011 at 1:48 PM Subject: [ PSI-K ] R & D Staff Member, Nanomaterials Theory, Oak Ridge National Laboratory To: PSI-K <psik-coord(a)dl.ac.uk> An announcement has been added in the "PSI-K" site at PSI-K ( http://cselnx9.dl.ac.uk:8080/portal) Subject: R & D Staff Member, Nanomaterials Theory, Oak Ridge National Laboratory Category: Job From: Paul Kent Date: 20-Jul-2011 18:48 Message: The Center for Nanophase Materials Sciences (CNMS) at the Oak Ridge National Laboratory (ORNL) is seeking a research staff member in computational and theoretical nanoscience to join its Nanomaterials Theory Institute (NTI). The CNMS is a Department of Energy (DOE)/Office of Science Nanoscale Science Research Center (NSRC) operating as a highly collaborative and multidisciplinary user research facility. The CNMS is one of five DOE NSRCs that form an integrated national user network. The central organizing concept of CNMS is to provide unique opportunities to understand nanoscale materials, assemblies, and phenomena, by creating a set of scientific synergies that will accelerate the process of discovery. Close partnerships exist between the Institute at the CNMS and the Computational Chemical and Materials Sciences Group within the Computer Science and Mathematics Division and the National Center for Computational Sciences (NCCS). Collaborations across ORNL programs enhance opportunities for theoretical contributions to a wide range of energy-related and frontier nanoscience research, including materials, chemical, energy, and computational sciences. The result is a vibrant and active research community at ORNL with many opportunities for performing cutting-edge computational and theoretical science. The CNMS is currently interested in increasing its expertise in the simulation, modeling and theory of hybrid materials that have applicability to important practical problems such as photovoltaics, electrochemical energy storage, nanoelectronics, and catalytic systems. The successful candidate will join an interdisciplinary team of physicists, chemists, materials scientists, computer scientists, mathematicians, and engineers in research and development programs in world-class nanoscale scientific research. For this position, scientists with demonstrated expertise in the detailed investigation of nanomaterials, including organic-based, metallic, and oxides-based materials are of particular interest. Demonstrated expertise in methods based on classical mechanics (molecular mechanics, dynamics) and quantum density functional theory is required as well as a solid working knowledge of quantum many-body theory approaches. Experience in software engineering techniques to scale computational methods to perform efficiently on massively parallel, leadership-class computers is a plus, as is exposure to and understanding of nanomaterials synthesis and characterization using atomic probes and transmission microscopies. This position requires a Ph.D. in engineering, physics, chemistry, materials sciences, or a related discipline with 3-5 years experience or an equivalent combination of education and experience. Candidates must have a proven record of excellence in technical or research accomplishments that include self-directed research, publications, excellent communications skills, a strong mentoring/leadership record, and a desire to work in a team environment. Applicants should have a practical knowledge of scientific software engineering techniques and programming languages, contemporary parallel architectures, and scalable parallel-programming methods. Applications for this position should be made via http://jobs.ornl.gov/ The position can be found by e.g. searching for "nanomaterials" or the position identifier NB50277659. If you have trouble applying for a position, please email ORNLRecruiting(a)ornl.gov. ORNL is an E-Verify Employer. UT-Battelle is recognized by our employees and the community as an inclusive environment where diversity is valued and individuals and teams are inspired to contribute fully to the organization's success. ORNL is an equal opportunity employer. ---------------------- This automatic notification message was sent by PSI-K ( http://cselnx9.dl.ac.uk:8080/portal) from the PSI-K site. You can modify how you receive notifications at My Workspace > Preferences.

12 years, 9 months

[Aspuru-Guzik group list] today's buzz on quantum information

by Sergio Boixo

Quantum internet :-) http://www.physorg.com/news/2011-07-physicists-quantum-home.html Entangling cesium atomic clouds for an hour: http://www.newscientist.com/article/dn20711-how-to-make-quantum-entanglemen… Regards, Sergio

12 years, 9 months

[Aspuru-Guzik group list] Fwd: EFRC 1 Coherent Dynamics of Excitons meeting

by Alan Aspuru-Guzik

I need a volunteer to present here. Please reply ASAP. Alán Aspuru-Guzik | Associate Professor Harvard University | Department of Chemistry and Chemical Biology 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu | http://about.me/aspuru ---------- Forwarded message ---------- From: Dylan <darias(a)mit.edu> Date: Tue, Jul 19, 2011 at 5:32 PM Subject: EFRC 1 Coherent Dynamics of Excitons meeting To: efrc-1(a)mit.edu Hi all,**** ** ** As Group One of the EFRC we’re supposed to have meetings once a month to discuss topics relevant to our group, Coherent Dynamics of Excitons. I’ll be acting as organizer for our meetings. The first one is tentatively scheduled for next Monday July 25 230-4pm. One of the things we’ll do at that meeting is find a good time for most people for future meetings. Also, we can discuss the format for future meetings.**** ** ** For the first meeting, we’re planning for three students/post-docs to give ~20minute presentations about either a specific research topic they’re working on or a review of recent literature as an update on the cutting-edge in a particular field. Patrick Wen from the Nelson group is going to give one on 2D spectroscopy and many-body interactions in exciton-polariton systems, so we need two more people; please let me know ASAP who they will be and their topic so that I can tell everyone what the topics will be for next week.**** ** ** Once people are chosen and have a presentation ready, please send it to me so I can put them all together for the meeting. In addition, could the PIs who cannot attend next week send me some times that would work for you so we can take that into account while planning future meetings. Also, everyone please make sure to join Group 1 on the excitonics blog website. Just go to the “Groups” page, ours is the top one on the page. In the future, the slides from the meetings will be posted there as well as reminders about future groups. It can also serve as a convenient place for discussion related to the group.**** ** ** Finally, please let me know if there is anybody that should be added to the e-mail list.**** ** ** Thanks, see you soon.**** Dylan Arias**** Keith Nelson group****

12 years, 9 months

[Aspuru-Guzik group list] Simulation of Chemical Isomerization Reaction Dynamics on a NMR Quantum Simulator

by sarah mostame

Simulation of Chemical Isomerization Reaction Dynamics on a NMR Quantum Simulator http://prl.aps.org/abstract/PRL/v107/i2/e020501 Phys. Rev. Lett. 107, 020501 (2011) Quantum simulation can beat current classical computers with minimally a few tens of qubits. Here we report an experimental demonstration that a small nuclear-magnetic-resonance quantum simulator is already able to simulate the dynamics of a prototype laser-driven isomerization reaction using engineered quantum control pulses. The experimental results agree well with classical simulations. We conclude that the quantum simulation of chemical reaction dynamics not computable on current classical computers is feasible in the near future. ------ Sarah Mostame, Ph.D. Department of Chemistry and Chemical Biology Harvard University 12 Oxford Street, Room M104 Cambridge, MA 02138 email: mostame(a)fas.harvard.edu http://aspuru.unix.fas.harvard.edu/People/Sarah_Mostame/

12 years, 9 months

[Aspuru-Guzik group list] FW: Special Excitonics Seminar, TODAY 1:30 PM, 34-401A

by Cathy Bourgeois

Please forward to your groups and post in your area. Special Excitonics Seminar Christian Martin, Associate Editor, Nature Materials Monday, July 18/ 1:30 PM Grier A Conference Rm: 34-401A "Publishing with NPG and Nature Materials" Abstract Nature Materials is a monthly multi-disciplinary journal aimed at bringing together cutting-edge research across the entire spectrum of materials science and engineering. This scope brings with it a focus on scientific results which are of immediate interest to a wide audience of materials scientists. Like the other Nature titles, Nature Materials is editorially independent, and all editorial decisions are taken by a team of full-time professional editors, rather than an external board. In this talk I will give an "inside view" of Nature Materials and highlight some details of the editorial process at NPG, such as the initial assessment of papers, the guiding principles of peer review, and the publication process. Bio Christian Martin studied engineering and materials science at Hamburg University of Technology in Germany. Following research on organic electronic materials at the University of Cambridge, Siemens Corporate Technology and Philips Research, he pursued a joint PhD in Applied Physics at Delft University of Technology and Leiden University in the Netherlands. During his doctoral and postdoctoral research, he studied the electronic properties of single molecules. At Nature Materials, which he joined in September 2010, Christian handles manuscripts in the broad area of applied physics and physical chemistry, with a particular interest in electronic materials. www.rle.mit.edu/excitonics The Center for Excitonics is an Energy Frontier Research Center funded by the U.S. Dept.of Energy, Office of Science and Office of Basic Energy Sciences Light refreshments will be served

12 years, 9 months

[Aspuru-Guzik group list] Mahan book

by Joel Yuen

Hi all I was going through the books in my bookshelf and it turns out that I have a copy of "Many particle Physics" by Mahan in my bookshelf from the Physics library, but it is not recorded in my Hollis account as a book that I checked out. I must have stolen/borrowed it from someone at some point. If you were the victim, please let me know and I'll put it on your desk; otherwise just come pick it up from my desk. Sorry about that. -- Joel Yuen-Zhou PhD candidate in Chemical Physics Harvard University CCB, 12 Oxford St. Mailbox 107, Cambridge, MA, USA.

12 years, 9 months

[Aspuru-Guzik group list] Special Excitonics Seminar, Monday, July 18, 1:30 PM, 34-401A

by Cathy Bourgeois

12 years, 9 months

[Aspuru-Guzik group list] Farewell ice cream for Cesar

by Margaret Ronald

In honor of Cesar's departure from the group, we'll be having ice cream and sorbet tomorrow after his final group meeting tomorrow afternoon. Please join us tomorrow at 4:30 by the little kitchenette for ice cream and photos. -- Maggie Margaret Ronald Faculty Assistant | Aspuru-Guzik Research Group Department of Chemistry and Chemical Biology | Harvard University 12 Oxford Street | Cambridge, MA 02138 617.496.1716 office | 617.496.9411 fax http://aspuru.chem.harvard.edu/

12 years, 9 months

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aspuru-list July 2011