aspuru-list March 2013

aspuru-list@lists.fas.harvard.edu

35 participants
62 discussions

[Aspuru-Guzik group list] [Aspuru-meetings-list] group meeting this Friday: Martin

by Ryan Babbush

Hi Everyone, This Friday the Aspuru-Guzik group will be having group meeting in the usual time and place to hear Martin Blood-Forsythe tell us about his current research project. An abstract of his talk is included below. ========= Title: Stability of endohedral metallofullerenes: revisiting structural motifs to predict stability rank of charged cages Abstract: Introducing metal atoms or metal clusters into the cage of a fullerene drastically alters the optical properties and reactivity. Doping by means of selecting the appropriate metal cluster makes endohedral metallofullerenes (EMFs) attractive materials for photovoltaics. Although a wide variety of EMFs have been synthesized, presently there is a lack of systematic understanding about which metal clusters could form stable compounds. For instance, no one has yet produced an EMF with an earth abundant metal or phosphorous based cluster. I have been focusing on developing methods for narrowing down the list of host cages in preparation for combinatorial searching. As a starting place I have been revisiting work of Fowler and Manolopoulos from the 1990s on correlating local structural motifs with relative stabilities of fullerene isomers to study how charge transferred to the cage changes which molecular descriptors correlate well with stability. I'll conclude my talk with some thoughts on interesting applications of David Avnir's continuous symmetry measure to analyzing endohedral fullerenes. This project is the beginning of a collaboration with the group of Prof. Luis Echegoyen at University of Texas, El Paso. -- 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

11 years, 2 months

[Aspuru-Guzik group list] Prof. Keith Schwab, CALTECH, HQOC/ITAMP Joint Quantum Sciences Seminar

by Hamilton, Joan

HQOC/ITAMP Joint Quantum Sciences Seminar Wednesday, March 6, 2013, 4:00 PM, J250 Guest Presenter: Prof. Keith Schwab, Professor of Applied Physics, California Institute of Technology "Experiments with Mechanical Systems at Quantum Limits: Current Status, Limitations, Ways Forward" It is now possible to both cool micron-scale mechanical structures to thermal states with occupancy near the ground state and to perform back-action evading measurements with sensitivity near the zero-point level. However, we have found that glassy dielectrics and resulting noise processes block further cooling to a high purity ground state and leads to parametric instabilities. I will describe this work and our plans to avoid these noise sources. I will also describe our experiments with a gram-scale oscillators formed by a superfluid He-4 acoustic resonator coupled to very low dissipation microwave resonators, and prospects to achieve extremely low-dissipation, measurements at the standard quantum limit, and extremely sensitive detection of inertial forces. Student Presentation by Philip Zupancic, Graduate Student, Greiner Lab “Local Amplitude and Phase Control – Dynamic Beamshaping via MicromirrorDevices” Student Presentation will begin at 4:00 PM Guest Presentation will begin at 4:30 PM Refreshments will be provided

11 years, 2 months

[Aspuru-Guzik group list] XSEDE HPC summer school in new york

by Sule Atahan-Evrenk

fyi, mor info@ xsede.org. s. Welcome to the 2013 International Summer School on HPC Challenges in Computational Sciences June 23-28, 2013 New York University New York City, USA The U.S. National Science Foundation's Extreme Science and Engineering Discovery Environment (XSEDE) project, the European Union Seventh Framework Program's Partnership for Advanced Computing in Europe (PRACE), and RIKEN Advanced Institute for Computational Science (AICS) have collaborated to offer this expense-paid program for graduate students and postdoctoral scholars who use high-performance computing to conduct research. Leading American, European and Japanese computational scientists and high-performance computing technologists will offer instruction on a variety of topics, including: Access to EU, U.S., and Japanese cyberinfrastructures HPC challenges by discipline (e.g., bioinformatics, computer science, chemistry, and physics) HPC programming proficiencies Performance analysis & profiling Algorithmic approaches & numerical libraries Data-intensive computing Scientific Visualization Interested students should apply by March 18. Meals, housing, and travel expenses will be paid for the selected participants.

11 years, 2 months

[Aspuru-Guzik group list] [theochem-announce] Fwd: TheoChem tomorrow 4-6pm in 4-163

by Shane Yost

Hi everyone, MIT's own Jeff Grossman (Materials Science and Engineering) will be giving the TheoChem seminar tomorrow evening from 4 to 6pm in Room 4-163. His talk is entitled "Computational Design of New Solar Thermal Fuels." For more info on his interests, see his group website <http://zeppola.mit.edu/>. As usual, light refreshments will be provided. See you there. ~Eric Hontz, Van Voorhis group _______________________________________________ theochem-announce mailing list theochem-announce(a)mit.edu http://mailman.mit.edu/mailman/listinfo/theochem-announce

11 years, 2 months

[Aspuru-Guzik group list] pizza in the kitchen area

by Joey Goodknight

Courtesy of Dmitry V. and CDI2

11 years, 2 months

[Aspuru-Guzik group list] ITAMP topical lunch discussion: Thursday March 7 @ 12:00

by Mikhail Lemeshko

Dear Friends, On Thursday, March 7, there will be an ITAMP topical lunch discussion. Tea Room (P-226) @ CfA (60 Garden Street) Time: 12:00-1:30 As always pizza will be served. Speaker: Alexandre Dodonov Title: Brief review on the Dynamical Casimir Effect (DCE) and its detection Abstract: Dynamical Casimir effect (DCE) is the term used nowadays for a rather wide group of phenomena whose common feature is the creation of quanta from the initial vacuum state of some field due to time-modulation of material properties or boundary conditions of some macroscopic system. In the majority of cases this corresponds to the creation of photon pairs from the electromagnetic vacuum due to the motion of a mirror in empty space, oscillation of a cavity wall or modulation of the dielectric properties of the medium inside it. In my talk I shall give a brief review on the DCE in cavities and discuss some proposals for the detection of DCE photons using intracavity quantum detectors, such as multi-level atoms, atomic networks and antennas. [1] A. V. Dodonov, Continuous intracavity monitoring of the dynamical Casimir effect, Phys. Scr. 87, 038103 (2013). Looking forward to seeing you there, Misha Lemeshko -- Dr. Mikhail Lemeshko Institute for Theoretical Atomic, Molecular, and Optical Physics (ITAMP) Harvard-Smithsonian Center for Astrophysics MS-14 60 Garden St. Cambridge, MA 02138 U.S.A. mlemeshko(a)cfa.harvard.edu http://sites.google.com/site/mishalemeshko/ Tel. +1 (617) 496-7610 Fax +1 (617) 496-7668

11 years, 2 months

[Aspuru-Guzik group list] pizza in the lounge area

by Joey Goodknight

straight from the PS1 TF meeting: get it while it's not so cold... -Joey

11 years, 2 months

[Aspuru-Guzik group list] Wiki update

by Sawaya, Nicolas

Hey everyone, First, please join the wiki if you haven't yet :). Most of us have joined but there are a few that still need to. I'm about to send out another round of invitations through wikidot.com<http://wikidot.com>, but to discourage spamming they let me do this only three times for each email address. Alternatively, you can make your own account on wikidot.com<http://wikidot.com> and then email me with your username so I can add you. It's possible that I didn't have everyone's email address so if you don't receive an invite just let me know. I'm sending out periodic emails to keep people informed on new changes to the wiki. The idea is to encourage participation in the wiki by keeping people aware of its contents. Recent changes: * Info on installing CUDA on a new Linux system. * New corny joke on the 'group life' page, courtesy of Gian. * A lot added to 'science writing' page. Lots of room for more content on this page though. If you have time, try to go in and update your information in the pages of the 'group biz' tab. Cheers, Nico

11 years, 2 months

[Aspuru-Guzik group list] Spare Computer Hardware

by Thomas Markovich

Hi Guys, I'm now the person who takes care of spare computer hardware in the group so if you'd so kind as to let me know what you have near you, I'll catalog and store this stuff. Moving forward, should you need something replaced, let me know and I'll either find you something in the office or order it for you from newegg. Best, Thomas

11 years, 2 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] REMINDER: AMP Seminar Monday, March 4, by Dr. Timothy J. Lee , NASA Ames Research Center

by Gang Li

A gentle reminder. Dear colleagues, Please join us next Monday for a seminar sponsored by the Atomic and Molecular Physics Division, Harvard-Smithsonian Center for Astrophysics. Complete schedule at http://www.cfa.harvard.edu/amp/events.html *** Please let me know if you want to meet with our speaker. *** 11:00 AM Monday, March 4, 2013 Phillips Auditorium Center for Astrophysics 60 Garden St, Cambridge, MA Author: Dr. Timothy J. Lee, Chief Space Science & Astrobiology Division NASA Ames Research Center Title : Using Theory and Experiment to Compute Highly Accurate Line Lists for Stable Molecules, and Purely Ab Initio Theory to Compute Accurate Limited Line Lists for Transient Molecules Abstract Theoretical chemists have been computing vibrational and rovibrational spectra of small molecules for more than 40 years, but over the last decade the interest in this application has grown significantly. The increased interest in computing accurate rotational and rovibrational spectra for small molecules could not come at a better time, as NASA and ESA have begun to acquire a mountain of high-resolution spectra from the Herschel mission, and soon will from the SOFIA and JWST missions. In addition, the ground-based telescope, ALMA, will begin to acquire high-resolution spectra in the same time frame. Hence the need for highly accurate line lists for many small molecules, including their minor isotopologues, will only continue to increase. I will present the latest developments from our group on using the "Best Theory + High-resolution Experimental Data" strategy to compute highly accurate rotational and rovibrational spectra for small molecules, including NH3, CO2, and SO2. I will also present the latest work from our group in producing limited line lists and spectroscopic constants for small molecules thought to exist in various astrophysical environments, but for which there is either limited or no high-resolution experimental data available. Best Regards, Gang -- _______________________________________________ Aspuru-meetings-list mailing list Aspuru-meetings-list(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/aspuru-meetings-list

11 years, 2 months

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aspuru-list March 2013