aspuru-list July 2011

aspuru-list@lists.fas.harvard.edu

14 participants
32 discussions

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

by Joel Yuen

Where: Cabot Division Room at Mallinckrodt When: Friday July 15 from 3:30 PM to 4:30 PM (note the change in regular time) What: César's (last) group meeting on the following topic: "The Laws of Quantum Thermodynamics Quantum thermodynamics is the study of heat and work dynamics in quantum systems. What remains of classical thermodynamics if one goes to the extreme limit of small quantum systems having a few degrees of freedom? By using concepts from quantum information and quantum channels, we propose an intuitive way to generalize the Zeroth, First and Second Law of thermodynamics to the quantum regime, beyond classical thermodynamics. A quantum correction to the Carnot Efficiency is derived. Goodbyes will be said. ". -- 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] Special Group Meeting on Friday by Professor Zimbovskaya

by Jacob Sanders

Dear Group, Our group meeting this coming Friday will be a special group meeting given by Professor Natalya Zimbovskaya, a physicist visiting us from the University of Puerto Rico. It will be at the usual time and place (11:30 AM in the Cabot Division Room). Details about her talk are given below. In addition, if any of you are interested in meeting with her one-on-one or in a small group on Friday, please let me know and I can help arrange a meeting, as she is eager to meet members of our group. Details about her research can be found at: http://www.ifn.upr.edu/people/32-natalya-zimbovskaya <http://www.ifn.upr.edu/people/32-natalya-zimbovskaya> Finally, please note that Cesar (who was originally scheduled to give group meeting) will still be giving his group meeting on Friday, but it will be in the AFTERNOON at 3:30 PM (also in the Cabot Division Room), after which we can all go enjoy some good beer at TGIF. Cheers, Jacob ------------------------------------------------------------------------ ------- Details of Professor Zimbovskaya's Talk Title: Electron transport through molecules Abstract: We consider the effects of stochastic nuclear motions on the electron transport through molecular junctions. We treat a molecule sandwiched between metal electrodes as a quantum dot, and we represent the thermal environment as a phonon both directly or indirectly coupled to the latter. The electron transmission is computed using the Buttiker model within the scattering matrix formalism. This approach is further developed, and the dephasing parameter is expressed in terms of relevant energies including the thermal energy. Temperature dependencies of current and conductance are analyzed, and the results are applied to study electron transport in conducting polymers. We trace the transition from the Coulomb blockade regime to Kondo regime in the electron transport through the quantum dot occurring when we gradually strengthen the coupling of the dot to the charge reservoirs. The current-voltage (I-V) characteristics are calculated using the equations of motion approach within the nonequilibrium Green's functions formalism beyond the Hartree-Fock approximation. The results are consistent with the results obtained by means of the transition rate equations.

12 years, 9 months

[Aspuru-Guzik group list] Special Group Meeting on Friday by Professor Zimbovskaya

by Jacob Sanders

Dear Group, Our group meeting this coming Friday will be a special group meeting given by Professor Natalya Zimbovskaya, a physicist visiting us from the University of Puerto Rico. It will be at the usual time and place (11:30 AM in the Cabot Division Room). Details about her talk are given below. In addition, if any of you are interested in meeting with her one-on-one or in a small group on Friday, please let me know and I can help arrange a meeting, as she is eager to meet members of our group. Details about her research can be found at: http://www.ifn.upr.edu/people/32-natalya-zimbovskaya Finally, please note that Cesar (who was originally scheduled to give group meeting) will still be giving his group meeting on Friday, but it will be in the AFTERNOON at 3:30 PM (also in the Cabot Division Room), after which we can all go enjoy some good beer at TGIF. Cheers, Jacob ------------------------------------------------------------------------------- Details of Professor Zimbovskaya's Talk Title: Electron transport through molecules Abstract: We consider the effects of stochastic nuclear motions on the electron transport through molecular junctions. We treat a molecule sandwiched between metal electrodes as a quantum dot, and we represent the thermal environment as a phonon both directly or indirectly coupled to the latter. The electron transmission is computed using the Buttiker model within the scattering matrix formalism. This approach is further developed, and the dephasing parameter is expressed in terms of relevant energies including the thermal energy. Temperature dependencies of current and conductance are analyzed, and the results are applied to study electron transport in conducting polymers. We trace the transition from the Coulomb blockade regime to Kondo regime in the electron transport through the quantum dot occurring when we gradually strengthen the coupling of the dot to the charge reservoirs. The current-voltage (I-V) characteristics are calculated using the equations of motion approach within the nonequilibrium Green's functions formalism beyond the Hartree-Fock approximation. The results are consistent with the results obtained by means of the transition rate equations.

12 years, 9 months

[Aspuru-Guzik group list] Fwd: Novartis Presidential Postdoc

by Roberto Olivares-Amaya

---------- Forwarded message ---------- From: Peter Kutchukian <peterkutchukian(a)hotmail.com> Date: Wed, Jul 13, 2011 at 3:16 PM Subject: Novartis Presidential Postdoc To: Roberto Olivares <robolivares(a)gmail.com> Hi Roberto, As promised, here is the description for the postdoc position in the CADD group at Novartis: CADD Postdoctoral Position at Novartis in Cambridge, MA USA The Novartis Presidential Postdoctoral Fellowship program provides talented scientists with a unique opportunity to perform high-quality research in an academic environment joined with the resources of a large pharmaceutical company. The position would be in the CADD (Computer-Aided Drug Design) group in Cambridge, MA (near the campus of MIT), with a maximum duration of 3 years. The research project can be conducted under a dual Novartis/academic mentorship. The successful candidate will participate in technology projects with publishable outcomes. The possible projects are broad in scope, and a list of suitable project themes could include: 1. Development and/or refinement of 3D ligand based design methods; 2. Machine learning / cheminformatics on industrial sized data sets. The successful candidate will be integral to defining the scope of the research project and will focus his or her efforts on the research and any software development necessary to validate and deploy this novel technology across the pharmaceutical industry. Candidates should have a Ph.D. in Chemistry, Biochemistry, Physics, or related fields, along with experience with the methods and software in the field. Programming experience is essential for the development projects. Experience in research projects at the interface of chemistry and biology is a plus. The position is available immediately. To apply, please upload your CV, covering letter, which should include a reference to this advertisement (CADD Postdoctoral Position at Novartis in Cambridge, MA USA), and any other documentation you would like us to consider through the link in this website: http://nibr.com/careers/postdocs.shtml General information about the Novartis Presidential Postdoctoral program can be found here: http://www.nibr.com/careers/postdocs.shtml To apply to a postdoc at Novartis, you can either apply to the link above, or you can submit a more general postdoctoral application, and then potentially find a mentor when you visit the site. Let me know if you have any questions! If you or a friend submit an application, shoot me off an email, and I will contact the head of CADD to make sure that the CV has reached the right people. All my best, Peter

12 years, 9 months

[Aspuru-Guzik group list] Notes of Jeff Cina on optical spectroscopy

by Joel Yuen

Dear all, Jeff Cina (U Oregon) is sharing some chapters on a new book on nonlinear optical spectroscopy that he's writing. He welcomes comments and corrections to typos. For those working on excitonics, I find his approach much easier to digest than the standard response formalism. Enjoy, -- 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] Fwd: Intel ISPC

by Alan Aspuru-Guzik

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: Hanspeter Pfister <pfister(a)seas.harvard.edu> Date: Tue, Jul 12, 2011 at 11:14 AM Subject: Intel ISPC To: scigpu(a)googlegroups.com, CDI Grant PI Private Discussion < seas-gpu-cdi(a)seas.harvard.edu>, gv <gv(a)seas.harvard.edu> Cc: Matt Pharr <matt.pharr(a)intel.com> Here is an interesting presentation by Matt Pharr about Intel's new ispc compiler. Matt has offered to help anyone out with getting started, answering questions, etc. You can reach him at <matt.pharr(a)intel.com> - HP spc: A Compiler for SPMD on the CPU Today’s CPUs provide significant amounts of performance through both multi-core parallelism and through SIMD parallelism in the vector unit of each core. Server CPUs may have as many as 8-10 cores, each of which with 8-wide AVX vector units. Hundreds of gigaflops of performance are available from these processors, if their full computational capacity can be brought to bear. Unfortunately, compilers and programming models to program CPUs haven’t kept up with hardware changes. Serial C/C++ code on a modern CPU will run at only 1/64th-1/80th of the CPU’s potential performance, and even multi-threaded code generally only runs at 1/8th of the CPU’s potential performance due to poor vector unit utilization. In this talk, I will discuss ispc, the Intel SPMD Program Compiler. (The SPMD model (Single Program, Multiple Data) is the one that underlies GPU programming models like Compute Shader and CUDA.) The ispc compiler compiles a C-based language to highly efficient vector code; it’s not unusual for it to provide speedups of over 4x on complex workloads due to highly efficient vector unit utilization. Coupled with multi-threading, it provides a programming model that can efficiently fill the CPU with computation while remaining similar enough to C that it’s easy for programmers to adopt. ispc has been released in open-source form under a BSD license and is available from http://ispc.github.com.

12 years, 9 months

[Aspuru-Guzik group list] Fwd: room for my daughter

by Anna B. Shin

Message from Mike. If interested, please contact Mike directly. Anna B. Shin Laboratory Administrator | Aspuru-Guzik Research Group Department of Chemistry and Chemical Biology | Harvard University 12 Oxford Street | Cambridge, MA 02138 617.496.9964 office | 617.694.9879 cell | 617.496.9411 fax http://aspuru.chem.harvard.edu/ <https://mail.google.com/mail/u/0/?ui=2&ik=e7480c62f0&view=att&th=12eee19970…> ---------- Forwarded message ---------- From: Stopa, Michael <stopa(a)lsdiv.harvard.edu> Date: Mon, Jul 11, 2011 at 6:44 PM Subject: room for my daughter To: "Shin, Anna" <anna(a)chemistry.harvard.edu> ** ** Hi Anna,**** ** ** Here is the message:**** ** ** ********************************** ** ** Hello Group,**** ** ** I am looking for a room for my 16 year old daughter near the University on this Sunday, July 17 and Monday, July 18. **** ** ** My daughter, Robin, is taking summer school classes and she usually commutes with me from my home in Holliston (that’s way far away). I will be at a meeting next week, leaving Sunday and coming back Tuesday, so I won’t be able to drive her and I am really in a bind. She could take the commuter train but I would worry.**** ** ** I need someone who has a room that is either in a safe neighborhood or else with someone who can walk her back from class on campus on Monday evening. Her Monday class ends at 9:30 pm. It is in the Science Center, so it is close to Chem.**** ** ** Of course we can pay whatever seems reasonable.**** ** ** I implicitly trust all members of the Aspuru-Guzik group unreservedly.**** ** ** Let me know if you can help.**** ** ** Thanks.**** ** ** Mike Stopa**** ** **

12 years, 9 months

[Aspuru-Guzik group list] Available meeting times with Alan this week

by Margaret Ronald

Hi all, I've set up some tentative appointment times with Alan this week using the "appointment slots" feature on Google Calendar. If you need to meet with Alan, you can claim a slot by clicking on the link below, then choosing the relevant time slot. If you have any questions, let me know -- we're still trying this out. https://www.google.com/calendar/selfsched?sstoken=UUlLbXg2cUhlRE5xfGRlZmF1b… Thanks, -- 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

[Aspuru-Guzik group list] Excitonics Subgroup Meeting Tomorrow

by Stéphanie Valleau

Hi all, Tomorrow we will continue our excitonics subgroup meetings with Jacob Sanders presenting on: * "Exploring Decoherence in Photosynthetic Systems: Calculating Lindblad Normal Modes and Computing Nonlinear Electronic Spectra"* *Where:* *Cabot Division Room* *When:* *Tomorrow* (Monday July 11th) *3-4pm* Best, Stéphanie

12 years, 9 months

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

by Cathy Bourgeois

Please post and forward to your groups, thanks. 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, 10 months

2024

2023

2022

2021

2020

2019

2018

2017

2016

2015

2014

2013

2012

2011

2010

2009

2008

2007

2006

aspuru-list July 2011