aspuru-list April 2012

aspuru-list@lists.fas.harvard.edu

27 participants
60 discussions

[Aspuru-Guzik group list] [Aspuru-meetings-list] Thesis defense of David tomorrow

by Joel Yuen

When: Tomorrow April 26 from 10:30 to 11:30 AM Where: Cabot Division Room at Mallinckrodt What: David is defending his thesis: Time-Dependent Density Functional Theory for Open Quantum Systems and Quantum Computation First-principles electronic structure theory explains properties of atoms, molecules and solids from underlying physical principles without input from empirical parameters. Time-dependent density functional theory (TDDFT) has emerged as arguably the most widely used first-principles method for describing the time-dependent quantum mechanics of many electron systems. In this talk, we will discuss how the fundamental principles of TDDFT can be extended and applied in two novel directions: The theory of open quantum systems (OQS) and quantum computation (QC). In the first part of the talk, we will prove theorems that establish the foundations of TDDFT for open quantum systems (OQS-TDDFT). OQS-TDDFT allows for a first principles description of non-equilibrium systems, in which the electronic degrees of freedom undergo relaxation and decoherence due to coupling with a thermal environment, such as a vibrational or photon bath. We will then discuss density functionals in OQS-TDDFT and investigate their properties using an exactly solvable model system. In the second part of the talk, we prove that the theorems of TDDFT can be extended to a class of qubit Hamiltonians that are universal for quantum computation. TDDFT applied to universal Hamiltonians implies that single-qubit expectation values can be used as the basic variables in quantum computation and information theory, rather than wavefunctions. We will then explore some of the interesting implications of TDDFT for quantum simulation using numerical examples. -- 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 https://lists.fas.harvard.edu/mailman/listinfo/aspuru-meetings-list

12 years

[Aspuru-Guzik group list] [qip] Beni

by Edward Farhi

Hi Quanta Today we have Beni Yoshida's thesis defense at 3:45 in 6C-442. Should be interesting! 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

12 years

[Aspuru-Guzik group list] [qip] Friday

by Edward Farhi

Hi Quanta This Friday Xie Chen is defending her thesis from 10 to 11:30 in 4-331. Many of us will go to that so we will have our group meeting starting at 11:30 or a bit later in our usual spot. Patrick Hayden will be there. Don't forget that Patrick is speaking today at 2:15 in the string seminar in 6C-442. See you, 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

12 years

[Aspuru-Guzik group list] [theochem-announce] Seminar by Frank Brown today April 25th at 3:30 pm

by Shane Yost

There is a theoretical chemistry seminar today April 25th by professor Frank Brown from UC Santa Barbara. The title of the talk is *Continuum Models for Biomembrane Dynamics*. The talk will be at *3:30 pm* in MIT building *3* room *442*. Please note the time and room change for todays lecture. - Shane Yost Van Voorhis Group MIT _______________________________________________ theochem-announce mailing list theochem-announce(a)mit.edu http://mailman.mit.edu/mailman/listinfo/theochem-announce

12 years

[Aspuru-Guzik group list] EXCITONICS SEMINAR: TODAY 3 pm, 36-428

by Catherine M Bourgeois

Please post and forward to your groups ________________ Center for Excitonics Seminar Series Tuesday, April 24 , 2012 RLE Conference Room - 36-428 3:00 - 4:00pm "Finding renewable energy materials using one screensaver at a time: Combinatorial quantum chemistry for organic photovoltaics" Alan Aspuru-Guzik, Harvard University Abstract: During this talk, I will describe our group's efforts in the Clean Energy Project (http://cleanenergy.harvard.edu) , a collaboration with the IBM World Community Grid to search for novel materials for organic photovoltaics and organic electronics using computational resources from volunteer donors around the world. Our project aims to find new materials using techniques from ab initio quantum chemistry combined with cheminformatics tools that are usually employed for the discovery of novel pharmaceutical compounds. To date, we have computed more than five million structures using first-principles methods, and have analyzed three million using cheminformatics. I will describe our progress so far, and describe immediate goals. A computationally-predicted material with an unusally high hole mobilty of 13 cm2/Vs was synthesized by Zhenan Bao's group at Stanford. I will describe this experimental collaboration as well. Bio Alán Aspuru-Guzik received his undergraduate degree in Chemistry from the National Autonomous University of Mexico (UNAM) in 1999. He received the Gabino Barreda Medal from UNAM, which prizes the top achiever in each field of study. After receiving his PhD in Physical Chemistry from the University of California, Berkeley in 2004, under Professor William A. Lester, Jr., he was a postdoctoral scholar in the group of Martin Head-Gordon at UC Berkeley from 2005-2006. Professor Aspuru-Guzik carries out research at the interface of quantum information and chemistry. In particular, he is interested in the use of quantum computers and dedicated quantum simulators for chemical systems. He has studied the role of quantum coherence in excitonic energy transfer in photosynthetic complexes, and developed methodology for studying the spectroscopy of molecules in nanoscale environments. He and his group recently developed a density functional theory for open quantum systems. He leads the Clean Energy Project: a distributed computing effort for screening renewable energy materials. Light refreshments will be served 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

12 years

[Aspuru-Guzik group list] 4/25/2012 - HQOC/ITAMP JAPQO Colloquium - Prof. Matthias Weidemueller

by Joan Hamilton

****HQOC/ITAMP Joint Atomic Physics and Quantum Optics Colloquium**** Wednesday, April 25, 2012 *Maxwell Dworkin G115* (Please Note Change of Location) 4:30 PM - Special Guest Presenter: Prof. Matthias Weidemueller, University of Heibelberg "Electromagnetically Induced Transparency in an Ultracold Rydberg Gas" 4:00 PM - Student Presentation: Stephanie Valleau Graduate Student, Aspuru-Guzik Group "Exciton Transport in J-aggregates of Cyanine Dyes and Hybrid J-aggregate - Photonics Structures" -- Joan Hamilton Assistant to Profs. Lukin and Greiner Department of Physics 17 Oxford Street Lyman Building - Room 324A Cambridge, Ma 02138 Phone 617-496-2544 HUCTW Local Representative for the Department of Physics

12 years

[Aspuru-Guzik group list] REMINDER: Tuesday Theochem visit of Frank Brown for Theochem

by Joel Yuen

I haven't heard from anyone in the group about this. Please volunteer to meet with Prof. Brown! Let me know if you are interested in dinner. His website is http://web.chem.ucsb.edu/~browngroup/ Prof. Brown works mostly on single molecule spectroscopy and biophysics. ---------- Forwarded message ---------- From: Joel Yuen <joelyuen(a)fas.harvard.edu> Date: Sun, Apr 22, 2012 at 9:53 PM Subject: Tuesday Theochem visit of Frank Brown for Theochem To: A-G Group <aspuru-list(a)lists.fas.harvard.edu> Harvard is hosting Frank Brown on Tuesday afternoon from 1:45 to 6 PM and unfortunately no professor has signed up to speak to him :(. Therefore, I will change the format of meetings and ask students who are interested in meeting him to reply to me with a 30 min suggested time slot (e.g. 4 to 4:30), instead of everyone being in the same room speaking, so that we can effectively cover the time he'll be with us. Also, let me know if you want to come to dinner with him. This time there will be slightly fewer slots because the Shakhnovich people might come. Best, Joel. ** * * Continuum Models for Biomembrane Dynamics 4/25/12 4:00pm MIT Building 4, Room 231 Frank Brown University of California, Santa Barbara<http://www.chem.ucsb.edu/%7Ebrowngroup/> [image: Frank Brown] Simulation of biomembranes and lipid bilayers over length and time scales relevant to cellular biology is not currently feasible with Molecular Dynamics or similarly detailed methods. Barring an unforeseen revolution in the computer industry, this situation will not soon change. Two aspects of mesoscopic membrane dynamics will be discussed: in-plane flow/diffusion in inhomogeneous membrane systems and out-of-plane membrane undulations. Both problems are treated within the context of stochastic continuum models, which allow thermodynamically and hydrodynamically consistent access to length and time scales up to and beyond the micron and second regimes, using simple numerical methods. Applications to phase separation kinetics and domain boundary fluctuations in ternary “model membrane” systems, membrane shape fluctuations above a solid supporting matrix and diffusion of curved membrane proteins will be discussed. -- Joel Yuen-Zhou PhD candidate in Chemical Physics Harvard University CCB, 12 Oxford St. Mailbox 107, Cambridge, MA, USA. -- Joel Yuen-Zhou PhD candidate in Chemical Physics Harvard University CCB, 12 Oxford St. Mailbox 107, Cambridge, MA, USA.

12 years

[Aspuru-Guzik group list] [IACS-events] IACS Seminar Friday, April 27: Lincoln Greenhill (Harvard) on Frontier Cosmology and GPU Computing

by Natasha Baker

Please join us for the next IACS Seminar this Friday, April 27, 2012. Speaker: Lincoln Greenhill, Senior Research Fellow, Harvard University Faculty of Arts and Sciences; Lecturer in the Department of Astronomy; and Radio Astronomer at the Smithsonian Astrophysical Observatory Location: Maxwell-Dworkin G125, 33 Oxford Street, Cambridge, MA 02138 Time: Informal lunch with speaker, 12:30pm. Talk, 1:00pm. Title: Frontier Cosmology and GPU Computing Abstract: New-generation radio telescopes consisting of hundreds and thousands of VHF dipole antennas are being built to study the distribution of Hydrogen in the intergalactic medium of the early Universe. The signal processing challenge is daunting. Where high arithmetic intensity is achieved (e.g., cross-correlation), GPU computing is a promising solution. This will be featured in the newly funded LEDA array, as it seeks to detect signatures of the first galaxies and supermassive black holes. Power consumption, head load, and footprint are critical challenges in achieving the 100 TFlop/s required by LEDA and are key considerations for future instruments, demanding 10 PFlop/s in 5 years and 1 EFlop/s in 10 years. Bio: Lincoln J. Greenhill earned his S.B. in physics from MIT and Ph.D. in astronomy from Harvard in 1990. He has been a Fellow and a Visiting Professor at UC Berkeley's Miller Institute for Basic Research but is day-to-day a Senior Research Fellow in the Astronomy Department and Radio Astronomer at the Smithsonian Astrophysical Observatory. His primary research focus is observational cosmology targeting the universe when at just a percent of its present age and populated by the first generations of stars and black holes. His development of radio astronomical instrumentation goes hand-in-hand with explorations in computational science. For information about future events at IACS, see http://iacs.seas.harvard.edu/events _______________________________________________ Iacs-events mailing list Iacs-events(a)seas.harvard.edu https://lists.seas.harvard.edu/mailman/listinfo/iacs-events

12 years

[Aspuru-Guzik group list] EXCITONICS SEMINAR: Tues. Apr 24, 3 pm, 36-428

by Catherine M Bourgeois

12 years

[Aspuru-Guzik group list] Tuesday Theochem visit of Frank Brown for Theochem

by Joel Yuen

Harvard is hosting Frank Brown on Tuesday afternoon from 1:45 to 6 PM and unfortunately no professor has signed up to speak to him :(. Therefore, I will change the format of meetings and ask students who are interested in meeting him to reply to me with a 30 min suggested time slot (e.g. 4 to 4:30), instead of everyone being in the same room speaking, so that we can effectively cover the time he'll be with us. Also, let me know if you want to come to dinner with him. This time there will be slightly fewer slots because the Shakhnovich people might come. Best, Joel. ** * * Continuum Models for Biomembrane Dynamics 4/25/12 4:00pm MIT Building 4, Room 231 Frank Brown University of California, Santa Barbara<http://www.chem.ucsb.edu/%7Ebrowngroup/> [image: Frank Brown] Simulation of biomembranes and lipid bilayers over length and time scales relevant to cellular biology is not currently feasible with Molecular Dynamics or similarly detailed methods. Barring an unforeseen revolution in the computer industry, this situation will not soon change. Two aspects of mesoscopic membrane dynamics will be discussed: in-plane flow/diffusion in inhomogeneous membrane systems and out-of-plane membrane undulations. Both problems are treated within the context of stochastic continuum models, which allow thermodynamically and hydrodynamically consistent access to length and time scales up to and beyond the micron and second regimes, using simple numerical methods. Applications to phase separation kinetics and domain boundary fluctuations in ternary “model membrane” systems, membrane shape fluctuations above a solid supporting matrix and diffusion of curved membrane proteins will be discussed. -- Joel Yuen-Zhou PhD candidate in Chemical Physics Harvard University CCB, 12 Oxford St. Mailbox 107, Cambridge, MA, USA.

12 years

2024

2023

2022

2021

2020

2019

2018

2017

2016

2015

2014

2013

2012

2011

2010

2009

2008

2007

2006

aspuru-list April 2012