aspuru-list April 2013

aspuru-list@lists.fas.harvard.edu

54 participants
81 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] Fwd: Spring News from the Division of Physical Chemistry

by Alan Aspuru-Guzik

Find Waldo -- Alan Aspuru-Guzik Professor of Chemistry and Chemical Biology Harvard University http://aspuru.chem.harvard.edu Forwarded message: > From: acspchem(a)vt.com > To: aspuru(a)chemistry.harvard.edu > Date: Tuesday, April 30, 2013, 11:13:24 AM > Subject: Spring News from the Division of Physical Chemistry > > Trouble viewing this message or on a mobile device click here (http://www.mmsend50.com/link.cfm?r=861274370&sid=24055377&m=2606818&u=ACS1&…) Untitled Document > > > > > > > > > > > > > TRAVEL GRANT OPPORTUNITY FOR UNDERGRADUATES FROM UNDERREPRESENTED GROUPS > We are pleased to inform you of a special program to bring undergraduate chemistry students from underrepresented minorities to physical chemistry symposia at national ACS meetings. The title of this program, “Awards to Undergraduates from Underrepresented Minorities to Present PHYS Posters at ACS National Meetings," conveys its purpose. > We have funds to cover the registration fee and travel/subsistence expenses (up to $600 per undergraduate student) for the meeting in Indianapolis, Indiana (8-12 September 2013) or Dallas Texas (16-20 March 2014). Current total funding allows us to make six awards for each of these meetings. The students will meet the officers of the PHYS Division, attend technical symposia, and present their research at the Division poster session. > The application is quite simple. It should contain a statement from the student about her/his interest in attending a national ACS meeting, an indication of the research that would be presented at the PHYS poster session on Wednesday evening, and a letter of recommendation from two faculty members or senior supervisors. Please submit materials electronically by June 1st, 2013 for the Indianapolis meeting to: > Joel M. Bowman (mailto:jmbowma@emory.edu), Chair-Elect PHYS Division > 2013 PHYS POSTDOC AWARD WINNERS > The Physical Chemistry Division is pleased to announce the winners of the 2013 Postdoctoral Awards, each of whom will be presenting their research at the Fall 2013 National ACS Meeting in Indianapolis in September. > Dr. Shane Ardo, California Institute of Technology (Adviser: Prof. Nathan Lewis) > "Demonstration of Artificial Photosynthesis with Peeled Silicon Microrod Arrays" > Dr. Andrej Grubisic, JILA/NIST (Adviser: Prof. David Nesbitt) > "Coherent Multiphoton Photoelectron Emission from Individual, Supported Metal Nanoparticles: Angle- and Energy-Resolved Photoelectron Distribution Measurements via Velocity Map Imaging" > Dr. Johannes Hachmann, Harvard University (Adviser: Prof. Alán Aspuru-Guzik) > “The Harvard Clean Energy Project: High-throughput screening and design of organic photovoltaic materials via automated, first-principles quantum chemistry on the IBM World Community Grid” > Dr. Gabriela Schlau-Cohen, Stanford University (Adviser: Prof. W. E. Moerner) > “Elucidation of the Photodynamics of Single LH2 Complexes in Solution” > PHYS POSTER AWARD WINNERS AT THE NEW ORLEANS ACS MEETING > During the recent Spring ACS Meeting in New Orleans, the following six individuals were singled out for Outstanding Student Poster Awards. Each winner received a $300 award and a certificate. > David P. Hoffman, University of California, Berkeley (co-authors: O.P. Lee, J.E. Millstone, M.S. Chen, T.A. Su, M. Creelman, J.M.J. Fréchet, R.A. Mathies): “Interfacial electron transfer dynamics of triphenylamine dyes bound to TiO2 nanoparticles from femtosecond stimulated Raman.” > Vanessa J. Murray, Montana State University (co-authors: L. Shen, W.A. Alexander, T.K. Minton): “Inelastic scattering dynamics of CO2 on liquid surfaces.” > Christina M. Ragain, University of Texas, Austin (co-authors: N. Gonzalez, L.J. Webb): “Role of electrostatics in differential binding of RalGDS to Ras mutations D30E and E31K investigated by vibrational spectroscopy of thiocyanate probes.” > Natalia I. Rubtsova, Tulane University (co-author: I.V. Rubtsov): “Ballistic energy transport via perfluoroalkane linkers.” > Aaron M. Tagliaboschi, Bowling Green University (co-author: J.B. Maddox): “Development of a Mathematica-based interface to the potential energy surface library (POTLIB) of chemical reactions.” > Michael A. Tycon, University of North Carolina, Chapel Hill (co-author C.J. Fecko): “Modified FRAP methodology with millisecond time resolution for the investigation of heterogeneous RNA polymerase II diffusion dynamics.” > > > > > > > You are receiving this e-mail because you are a member of the ACS Division of Physical Chemistry (PHYS). > American Chemical Society | 1155 Sixteenth Street, NW | Washington, DC 20036 > Copyright © 2013 American Chemical Society (http://www.mmsend50.com/link.cfm?r=861274370&sid=24055379&m=2606818&u=ACS1&…) All rights reserved. > To ensure that you continue to receive our emails, please add us to your address book or safe list. > > > > > > > > > > >

10 years, 11 months

[Aspuru-Guzik group list] eldorado outage schedule

by Johannes Hachmann

Hi everybody, We need to upgrade the OS on the eldorado nodes to a modern centos. If no one has any urgent/time-sensitive work to do on eldorado, our friends at FAS-RC will temporarily close the queue and once all running jobs have finished take eldorado offline for the upgrade. The downtime should not be too long. Please let me know within the next 24h if you do have urgent work which cannot be moved to the general odyssey queue and which would require the upgrade to be postponed. Best Johannes ----------------------------------------------- Dr. Johannes Hachmann Research Associate Aspuru-Guzik Research Group Harvard University Department of Chemistry and Chemical Biology 12 Oxford St, Rm M104A Cambridge, MA 02138 USA eMail: jh(a)chemistry.harvard.edu -----------------------------------------------

10 years, 11 months

[Aspuru-Guzik group list] ITAMP topical lunch discussion: Thursday May 2 @ 12:00

by Mikhail Lemeshko

Dear Friends, On Thursday, May 2, 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: Swati Singh Title: Nuclear Spin cooling in Diamond via Coherent Population Trapping Abstract: Interaction between an electronic state and its surrounding nuclear spin environment is a major source of decoherence in most artificial atomic systems. Recently, optical pumping techniques, including coherent population trapping were used to monitor and control the nuclear bath surrounding such solid state systems, including nitrogen vacancies (NV) in diamond and localized spins in semiconductors. We develop a semiclassical model reminiscent of velocity selective coherent population trapping (VSCPT) in atomic physics to explain the anomalous diffusion in the nuclear bath. We test our model by using it to explain the dark time distribution in experiments with NV centers in diamond, using it to estimate some nuclear bath parameters. Furthermore, the experimentally measured distribution of dark times is of a power law form, leading to the first direct demonstration of Lévy statistics in such spin systems. 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

10 years, 11 months

[Aspuru-Guzik group list] [qip] talk + visitor

by aram harrow

Dear quanta, My student, Kevin Zatloukal, is visiting MIT through Wed afternoon. He is in room 6-414, so feel free to say hello if you see him. He is interested in, among other things, applying quantum computing to algebraic problems. This fall he'll transfer to MIT EECS. Also, there is a talk this Wednesday at 3pm (in 6C-442) in the string/gravity seminar series that may be of interest to some of us. Speaker: *Horacio Casini*, Centro Ato Mico Bariloche Title: Physical entanglement entropy: relative entropy and mutual information Abstract: I will describe general facts about entanglement entropy in QFT and discuss two different ways to get rid of the regularization ambiguities, using mutual information and relative entropy. Then i will show relative entropy gives a proof of a well defined version of the Bekenstein bound, an offer a strong test to holographic entropy. It can also be used to do "vacuum state tomography" from the entropy functional. In a second part of my talk I will show mutual information can be used to give a precise unambiguos definition of the central charge in the c-theorem for d=3, which in principle can be computed using any regularization. I will revise the proof of the c-theorem in terms of mutual information. -aram _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

10 years, 11 months

[Aspuru-Guzik group list] Abstract: special group meeting 2-3pm, 4/30/13

by Martin Blood-Forsythe

Dear colleagues, Bellow is Dr. Ed Pyzer-Knapp's abstract for his talk next Tuesday 2-3pm in the Division room. Please be in touch with me if you would like to set up a meeting with Ed or join us for lunch. So far Joey is the only person signed up for lunch. Best wishes, -Martin Dr. Ed Pyzer-Knapp's Abstract: "Most molecules crystallise in a way that most efficiently fills space, minimising the empty ('void') space into which guests can be adsorbed. There has been, however, significant recent interest in the synthesis of cage and macrocyclic organic molecules that enclose free space. Whilst these are usually found with molecules of the solvent of crystallisation included in their structure, it is often possible to remove the solvent molecules, yielding microporous materials with potential applications in gas storage or separation, as well as catalysis. At the current time, it is more frequent for compounds such as these to be discovered by serendipity than to be purposefully engineered, and so the use of computational input to guide and streamline the design process is very desirable. I have applied methods for the prediction of organic crystal structures, developed within the group, to this problem. I will discuss the theory behind each stage of the prediction process, before presenting the results of a prediction on a family of tetrahedral imine cages which show promise as porous molecular crystals. I will then discuss challenges that must be addressed in developing computational methods that will guide future development of nanoporous materials, and how we are currently trying to overcome them."

10 years, 11 months

[Aspuru-Guzik group list] Fwd: Software Summer School: Application Deadline May 24th

by Alan Aspuru-Guzik

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 ---------- Forwarded message ---------- From: T. Daniel Crawford <crawdad(a)vt.edu> Date: Sun, Apr 28, 2013 at 10:34 PM Subject: Software Summer School: Application Deadline May 24th To: "T. Daniel Crawford" <crawdad(a)vt.edu> Forgive me for sending this a second time, but I've been informed that the web links I included are stripped away by older email readers. Explicit URLs are thus included in this version for your convenience. Best regards, -Daniel Dear Colleague: It is my pleasure to announce that the inaugural Software-Development Summer School for Computational Chemistry and Materials Modeling will be held at Virginia Tech July 15-25, 2013. One of the challenges faced by many Ph.D. programs in computational chemistry and materials science in the U.S. is the education of new graduate students in modern programming methods and software development techniques. Since most undergraduate curricula in chemistry and materials science provide little training in such vital skills, many research groups spend considerable time and effort educating incoming graduate students on an *ad hoc* basis. The purpose of this and future summer schools is to help our community overcome this obstacle and provide new students with the sophisticated programming expertise their research requires. The software summer school is one component of a much larger effort to establish a "Sustainable Software Innovation Institute" (S2I2) as part of the NSF's SI2 program <http://www.nsf.gov/si2/> (http://www.nsf.gov/si2/). The Institute will be designed to serve the entire computational chemistry and material modeling communities (both broadly defined) to develop new software and extend existing programs. We will provide education, resources, and expertise in state-of-the-art high-performance computing hardware (including anticipated exascale systems), and we will help to develop standards that enable long-term sustainability of our community's codes. We are currently in the "conceptualization phase" of the institute that will last until the end of 2014, following which we expect to submit a full proposal for five (or more) years of funding. You can learn more about the Institute – including ways that you can get involved – at our S2I2 website <http://s2i2.org/> (http://www.s2i2.org/). The inaugural school will focus on junior-level graduate students in U.S. research groups with an application deadline of *May 24, 2013*. We expect a large number of highly competitive applicants, and we plan to admit 15-20 students. *Based on current funding levels, we expect to provide substantial travel support, including accommodation and meals, for all participating students.* The confirmed instructors for the school include the Software Carpentry <http://software-carpentry.org/> ( http://software-carpentry.org/) team as well as Drs. Robert Harrison (Stony Brook U.), Ross Walker (UCSD), Jeff Hammond (Argonne National Lab), and David Sherrill (Georgia Tech). More information and application details may be found at the summer school website <http://www.s2i2.org/school.php> (http://www.s2i2.org/school.php). I hope you will encourage your students to apply and that you will share this announcement with any colleagues you think might be interested. If you have questions about the summer school or the burgeoning S2I2 Institute, please do not hesitate to contact me. Best regards, -- Prof. T. Daniel Crawford crawdad(a)vt.edu 540-231-7760

10 years, 11 months

[Aspuru-Guzik group list] Fwd: Software Summer School: Application Deadline May 24th

by Alan Aspuru-Guzik

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 ---------- Forwarded message ---------- From: T. Daniel Crawford <crawdad(a)vt.edu> Date: Sun, Apr 28, 2013 at 9:27 PM Subject: Software Summer School: Application Deadline May 24th To: "T. Daniel Crawford" <crawdad(a)vt.edu> Dear Colleague: It is my pleasure to announce that the inaugural Software-Development Summer School for Computational Chemistry and Materials Modeling will be held at Virginia Tech July 15-25, 2013. One of the challenges faced by many Ph.D. programs in computational chemistry and materials science in the U.S. is the education of new graduate students in modern programming methods and software development techniques. Since most undergraduate curricula in chemistry and materials science provide little training in such vital skills, many research groups spend considerable time and effort educating incoming graduate students on an *ad hoc* basis. The purpose of this and future summer schools is to help our community overcome this obstacle and provide new students with the sophisticated programming expertise their research requires. The software summer school is one component of a much larger effort to establish a "Sustainable Software Innovation Institute" (S2I2) as part of the NSF's SI2 program <http://www.nsf.gov/si2/>. The Institute will be designed to serve the entire computational chemistry and material modeling communities (both broadly defined) to develop new software and extend existing programs. We will provide education, resources, and expertise in state-of-the-art high-performance computing hardware (including anticipated exascale systems), and we will help to develop standards that enable long-term sustainability of our community's codes. We are currently in the "conceptualization phase" of the institute that will last until the end of 2014, following which we expect to submit a full proposal for five (or more) years of funding. You can learn more about the Institute – including ways that you can get involved – at our S2I2 website<http://s2i2.org/> . The inaugural school will focus on junior-level graduate students in U.S. research groups with an application deadline of *May 24, 2013*. We expect a large number of highly competitive applicants, and we plan to admit 15-20 students. *Based on current funding levels, we expect to provide substantial travel support, including accommodation and meals, for all participating students.* The confirmed instructors for the school include the Software Carpentry <http://software-carpentry.org/> team as well as Drs. Robert Harrison (Stony Brook U.), Ross Walker (UCSD), Jeff Hammond (Argonne National Lab), and David Sherrill (Georgia Tech). More information and application details may be found at the summer school website <http://www.s2i2.org/school.php>. I hope you will encourage your students to apply and that you will share this announcement with any colleagues you think might be interested. If you have questions about the summer school or the burgeoning S2I2 Institute, please do not hesitate to contact me. Best regards, -- Prof. T. Daniel Crawford crawdad(a)vt.edu 540-231-7760

10 years, 11 months

[Aspuru-Guzik group list] [qip] Friday

by Edward Farhi

Hi Quanta We will meet on Friday at 11:00 in 6-310. Juan will tell us what he is up to and Toby Cubitt will visit. 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, 12 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] Taka take two!

by Ryan Babbush

Hi Everyone, Tomorrow we'll be having the group meeting that we never had last Friday due to the dragnet that kept us all inside. Again, we meet at the usual time and place and our own, Dr. Takatoshi Fujita will tell us about his work. ==================================== Title: Dynamics of an exciton coupled to a classical phonon bath In this talk, I will discuss dynamics of an exciton system coupled to a classical phonon bath and a relationship between atomistic and stochastic bath models. If the phonon bath is treated classically, dynamics of the exciton and phonon systems are described by the Ehrenfest equations. I will show by introducing Mori's projection operator technique that stochastic bath models can be regarded as an approximation of the Ehrenfest equations. Deficiencies of stochastic models can be explained by the derivation. Then, I will propose an idea to include reorganization effects into the stochastic model and apply it to study Stokes shifts in model J-aggregates. Finally, I will describe possible idea to correct quantum effects of the phonon bath. -- 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, 12 months

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aspuru-list April 2013