aspuru-list December 2012

aspuru-list@lists.fas.harvard.edu

18 participants
36 discussions

[Aspuru-Guzik group list] [qip] Fwd: [Toc-faculty] Theory and Beyond : Lunchtime Seminar Series: Alan Aspuru-Guzik - Wed., December 12 at 12:15pm!

by Scott Aaronson

---------- Forwarded message ---------- From: Joanne Talbot Hanley <joanne(a)csail.mit.edu> Date: Wed, Dec 5, 2012 at 11:01 AM Subject: [Toc-faculty] Theory and Beyond : Lunchtime Seminar Series: Alan Aspuru-Guzik - Wed., December 12 at 12:15pm! To: toc-faculty <toc-faculty(a)csail.mit.edu>, toc-students(a)csail.mit.edu, toc-visitors(a)csail.mit.edu Theory and Beyond Lunchtime Seminar Series Title: Quantum Computing for Chemistry Applications: Status, Challenges, and Opportunities Speaker: Alan Aspuru-Guzik, Associate Professor, Department of Chemistry and Chemical Biology, Harvard U. When: 12:30-13:30pm, Wednesday, December 12, 2012 Refreshments: Light lunch served starting at 12:15pm Where: 32-G882 (Hewlett Reading Room) Host: Scott Aaronson Abstract: About 30% of the supercomputing time in government supercomputing centers is used calculating properties of materials, molecules, and studies of biological systems. Nevertheless, numerically exact solutions for those problems are intractable in classical computers. Some of these problems may show exponential speedup on quantum computers. Since 2006, me and my group have been working on developing quantum algorithms for problems such as molecular electronic structure, molecular dynamics and protein folding. I will briefly describe how the algorithms work and our progress collaborating with experimentalists in their early implementation on quantum computers. I will conclude with describing some questions to the computer scientists in the audience regarding the computational complexity of these problems. Biography: Professor Alán Aspuru-Guzik is currently Associate Professor of Chemistry and Chemical Biology at Harvard University, where he started his independent career in 2006. Alán 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. In 2009, Professor Aspuru-Guzik recently received the DARPA Young Faculty Award, the Camille and Henry Dreyfus Teacher-Scholar award and the Sloan Research Fellowship. In 2010, he received the Everett-Mendelsson Graduate Mentoring Award and received the HP Outstanding Junior Faculty award by the Computers in Chemistry division of the American Chemical Society. In the same year, he was selected as a Top Innovator Under 35 by the Massachusetts Institute of Technology Technology Review magazine. _______________________________________________ Toc-faculty mailing list Toc-faculty(a)lists.csail.mit.edu https://lists.csail.mit.edu/mailman/listinfo/toc-faculty _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

11 years, 4 months

[Aspuru-Guzik group list] [qip] 6.845 project presentations: second and final round, tomorrow 2-5pm in Star

by Scott Aaronson

Hi everyone, I wanted to give you the schedule for tomorrow's Quantum Complexity project presentations. Everyone in the MIT QIS community is welcome to attend. All the best, Scott Wednesday Dec. 12 in Star 32-D463 (NOT Kiva!) from 2-5 pm 14 presentations: 2:05 Adam Bookatz - QMA-complete problems 2:17 Shravas Rao - Nonabelian Hidden Subgroup Problem 2:29 Jenny Barry - Quantum POMDPs 2:41 Matt Johnson (project with Frank Permenter) - Quantum query complexity, SDPs, and duality 2:53 Adrian Vladu - Quantum query complexity of graph problems 3:05 Mohammad Bavarian - Weak algorithms for PARITY and related problems 3:17 Matt Falk - "Quantum-robot query complexity" on grid graphs 3:29 BREAK 3:36 Vincent Liew - Complexity of stabilizer circuit manipulations 3:48 Ted Yoder - A certain generalization of the stabilizer formalism 4:00 Emily Stark - Quantum security of classical cryptographic constructions 4:12 Matt Coudron and Henry Yuen - Certifiable randomness expansion 4:24 Charles Herder - Blind quantum computation 4:36 Max Zimet - Complexity of quantum field theories 4:48 Chris Graves - Quantum fault-tolerance _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

11 years, 4 months

[Aspuru-Guzik group list] Fwd: Opportunity

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: Gregory A. Voth <gavoth(a)uchicago.edu> Date: Tue, Dec 11, 2012 at 11:57 AM Subject: Opportunity To: Rigoberto Hernandez <hernandez(a)gatech.edu>, Aaron Dinner < dinner(a)uchicago.edu>, Adrian Roitberg <roitberg(a)qtp.ufl.edu>, Alan Aspuru-Guzik <alan(a)aspuru.com>, "Angel E. Garcia" <angel(a)rpi.edu>, "Angela K. Wilson" <akwilson(a)unt.edu>, Annabella Selloni <aselloni(a)princeton.edu>, Anne McCoy <mccoy(a)chemistry.ohio-state.edu>, Arun Yethiraj < yethiraj(a)chem.wisc.edu>, Barbara Garrison <bjg(a)psu.edu>, Benjamin Schwartz < schwartz(a)chem.ucla.edu>, Bernhardt Trout <trout(a)mit.edu>, Bill Goddard < wag(a)wag.caltech.edu>, Bill Hase <Bill.Hase(a)ttu.edu>, Bill Miller < millerwh(a)berkeley.edu>, Bill Poirier <Bill.Poirier(a)ttu.edu>, Bill Reinhardt <rein(a)chem.washington.edu>, Branka Ladanyi <Branka.Ladanyi(a)gmail.com>, Brian Laird <LAIRD(a)chem.ukans.edu>, Bruce Berne <berne(a)chem.columbia.edu>, Casey Hynes <hynes(a)spot.colorado.edu>, Charles Brooks III < brookscl(a)umich.edu>, Christine Aikens <cmaikens(a)ksu.edu>, Christopher Jarzynski <cjarzyns(a)umd.edu>, Craig Martens <cmartens(a)uci.edu>, Daniel Crawford <crawdad(a)vt.edu>, Daniel Neuhauser <dxn(a)chem.ucla.edu>, Daniel Neumark <dneumark(a)berkeley.edu>, David Chandler <Chandler(a)cchem.berkeley.edu>, David Coker <coker(a)bu.edu>, David M Leitner <dml(a)unr.edu>, "David A. Mazziotti" <damazz(a)uchicago.edu>, David Micha <micha(a)qtp.ufl.edu>, David Reichman <reichman(a)chem.columbia.edu>, David Yarkony <yarkony(a)jhu.edu>, Deborah G Evans <debi(a)unm.edu>, Dev Thirumalai <thirum(a)umd.edu>, Diego Troya <troya(a)vt.edu>, Dmitrii Makarov <makarov(a)mail.cm.utexas.edu>, Dmitry Matyushov <dmitrym(a)asu.edu>, Don Truhlar <truhlar(a)umn.edu>, Doug Tobias < dtobias(a)uci.edu>, Edward Maginn <ed(a)nd.edu>, Edward Valeev <evaleev(a)vt.edu>, Eitan Geva <eitan(a)umich.edu>, Emily Carter <eac(a)princeton.edu>, Eric Heller <heller(a)chemistry.harvard.edu>, Frank Brown <flbrown(a)chem.ucsb.edu>, Garegin Papoian <gpapoian(a)umd.edu>, Gary Ayton <gazz(a)hec.utah.edu>, "George C. Schatz" <schatz(a)chem.northwestern.edu>, "Hans C. Andersen" < hca(a)leland.stanford.edu>, Herschel Rabitz <hrabitz(a)princeton.edu>, Horia Metiu <metiu(a)chem.ucsb.edu>, Ioan Andricioaei <andricio(a)uci.edu>, "J. Daniel Gezelter" <gezelter(a)nd.edu>, Jack Simons < simons(a)chemistry.chem.utah.edu>, James Skinner <skinner(a)chem.wisc.edu>, Jhih-Wei Chu <jwchu(a)berkeley.edu>, Jiali Gao <gao(a)chem.umn.edu>, Jianpeng Ma <jpma(a)bcm.tmc.edu>, Jianshu Cao <jianshu(a)mit.edu>, Jimmie Doll < Jimmie_Doll(a)brown.edu>, Joan-Emma Shea <shea(a)chem.ucsb.edu>, John Fourkas < fourkas(a)umd.edu>, "John H. Frederick" <john.frederick(a)utsa.edu>, John Stanton <jfstanton(a)mail.utexas.edu>, John Straub <straub(a)bu.edu>, John Tully <tully(a)onsager.chem.yale.edu>, John Weeks <jdw(a)umd.edu>, John Zhang < jz2(a)nyu.edu>, Jorge Morales <Jorge.Morales(a)ttu.edu>, "K. Birgitta Whaley" < whaley(a)berkeley.edu>, "KUCZERA(a)tedybr.chem.ku.edu" < KUCZERA(a)tedybr.chem.ku.edu>, "Karl F. Freed" <freed(a)uchicago.edu>, Keiji Morokuma <morokuma(a)emory.edu>, "Kenneth D. Jordan" <jordan(a)pitt.edu>, Kenneth Merz <merz(a)qtp.ufl.edu>, Larry Dalton <dalton(a)chem.washington.edu>, Laura Gagliardi <gagliardi(a)umn.edu>, Lawrence Pratt <lpratt(a)tulane.edu>, Maria Kurnikova <kurnikova(a)cmu.edu>, "Mark E. Tuckerman" < tuck(a)tosca.chem.nyu.edu>, Mark Gordon <mark(a)si.fi.ameslab.gov>, Mark Maroncelli <maroncelli(a)psu.edu>, Mark Ratner <ratner(a)chem.northwestern.edu>, Martin HEAD-GORDON <m_headgordon(a)calmail.berkeley.edu>, Martin Karplus < marci(a)tammy.harvard.edu>, Mary Jane Shultz <mary.shultz(a)tufts.edu>, Max Berkowitz <MAXB(a)unc.edu>, Michael Kellman <kellman(a)uoregon.edu>, Michel Dupuis <michel.dupuis(a)pnl.gov>, Mike Herman <mherman(a)tulane.edu>, millard alexander <mha(a)umd.edu>, Nancy Makri <nancy(a)makri.scs.uiuc.edu>, Ned Seeman <ned.seeman(a)nyu.edu>, Ned Sibert <sibert(a)chem.wisc.edu>, Oleg Borodin < Oleg.Borodin(a)utah.edu>, Oleg Prezhdo <prezhdo(a)u.washington.edu>, "Oleg V. Prezhdo" <prezhdo(a)chem.rochester.edu>, Pablo Debenedetti < pdebene(a)princeton.edu>, Peter Rossky <rossky(a)mail.utexas.edu>, Peter Salamon <salamon(a)math.sdsu.edu>, Peter Wolynes <wolynes(a)polaris.scs.uiuc.edu>, Phillip Geissler <geissler(a)cchem.berkeley.edu>, Priya Vashishta < priyav(a)usc.edu>, Qiang Cui <cui(a)chem.wisc.edu>, Rich Friesner < rich(a)chem.columbia.edu>, Richard Stratt <Richard_Stratt(a)brown.edu>, Rob Coalson <rob(a)mercury.chem.pitt.edu>, "Robert E. Wyatt" < wyattre(a)mail.utexas.edu>, Robert Parr <rgparr(a)email.unc.edu>, Robert Parson <rparson(a)jila.colorado.edu>, Roberto Car <rcar(a)princeton.edu>, "Rodney J. Bartlett" <bartlett(a)qtp.ufl.edu>, Sabre Kais <kais(a)purdue.edu>, "Scott L. Anderson" <anderson(a)chem.utah.edu>, Sergei Egorov < egorov(a)egor1.chem.virginia.edu>, Seymour Wang <fengwang(a)bu.edu>, Sharon Hammes-Schiffer <shs(a)chem.psu.edu>, Shaul Mukamel <smukamel(a)uci.edu>, Shiv Khanna <snkhanna(a)vcu.edu>, Srinivasan Iyengar <iyengar(a)indiana.edu>, "R. Stephen Berry" <berry(a)uchicago.edu>, Steven Corcelli < Steven.A.Corcelli.1(a)nd.edu>, Tamar Seideman <t-seideman(a)northwestern.edu>, Thomas Kleyman <kleyman(a)dom.pitt.edu>, "Todd J. Martinez" < tjm(a)spawn.scs.uiuc.edu>, Todd Martinez <toddjmartinez(a)gmail.com>, tom keyes <keyes(a)bu.edu>, Uzi Landman <uzi.landman(a)physics.gatech.edu>, Victor Batista <victor.batista(a)yale.edu>, Vladimir Mandelshtam <mandelsh(a)uci.edu>, Ward Thompson <wthompson(a)ku.edu>, Weitao Yang <yang(a)chem.duke.edu>, Will Noid <wnoid(a)chem.psu.edu>, "William A. Lester Jr." < walester(a)cchem.berkeley.edu>, William Hase <bill.hase(a)ttu.edu>, William Jorgensen <Bill(a)doctor.chem.yale.edu>, Yeshitila Gebremichael < yeshig(a)wayne.edu>, Zlatko Bacic <zlatko.bacic(a)nyu.edu>, David Sherrill < sherrill(a)chemistry.gatech.edu>, Jean-Luc Bredas < jean-luc.bredas(a)chemistry.gatech.edu>, Angelo Bongiorno < angelo.bongiorno(a)chemistry.gatech.edu>, Ken Brown < ken.brown(a)chemistry.gatech.edu>, David M Collard < david.collard(a)chemistry.gatech.edu> Dear Colleagues, I write you to call attention to the following job in my group at the University of Chicago: jobopportunities.uchicago.edu/applicants/Central?quickFind=217451 This job involves group management as well as research. Please pass on to interested parties and ask them to apply on-line if Interested. I apologize of you receive duplicates of this email. Best wishes, Greg Voth __________________________________________________________________ Gregory A. Voth, Ph.D. Haig P. Papazian Distinguished Service Professor Department of Chemistry, The James Franck Institute, and The Institute for Biophysical Dynamics Senior Fellow, Computation Institute Senior Scientist, Argonne National Laboratory Department of Chemistry The University of Chicago 5735 S. Ellis Avenue Chicago, Illinois 60637 Phone: 773-702-9092 Fax: 773-795-9106 Administrative Assistant: 773-702-9096 Email: gavoth(a)uchicago.edu Office: 231 Searle Admin Office: 233 Searle ___________________________________________________________________

11 years, 4 months

[Aspuru-Guzik group list] ITAMP topical lunch discussion: Thursday December 13 @ 12:00 (Last of the season, don’t miss it!)

by Mikhail Lemeshko

Dear Friends, On Thursday, December 13, 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: Prof. Dima Abanin Title: Measuring entanglement entropy of a generic many-body system with a quantum switch Abstract: Entanglement entropy has become an important theoretical concept in condensed matter physics, because it provides a unique tool for characterizing quantum mechanical many-body phases and new kinds of quantum order. However, the experimental measurement of entanglement entropy in a many-body systems is widely believed to be unfeasible, owing to the nonlocal character of this quantity. Here, we propose a general method to measure the entanglement entropy. The method is based on a quantum switch (a two-level system) coupled to a composite system consisting of several copies of the original many-body system. The state of the switch controls how different parts of the composite system connect to each other. We show that, by studying the dynamics of the quantum switch only, the Renyi entanglement entropy of the many-body system can be extracted. We propose a possible design of the quantum switch, which can be realized in cold atomic systems. Our work provides a route towards testing the scaling of entanglement in critical systems, as well as a method for a direct experimental detection of topological order. [1] Abanin, Demler, Phys. Rev. Lett. 109, 020504 (2012); 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, 4 months

[Aspuru-Guzik group list] leftovers in the lounge courtesy of Cohen group

by Anna B. Shin

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/<http://?ui=2&ik=e7480c62f0&view=att&th=12eee19970eeefe4&attid=0.0.2&disp=emb&zw>

11 years, 4 months

[Aspuru-Guzik group list] [qip] Quantum Complexity Theory student projects

by Scott Aaronson

Hi everyone, I wanted to let you know that, this coming Monday (2-4 in Patil/Kiva) and Wednesday (2-5 in Star), we're going to have brief student project presentations for 6.845 Quantum Complexity Theory. Everyone in the MIT QIP community is welcome to attend and learn about some great projects. The schedule is below. All the best, Scott Monday Dec. 10 in Patil/Kiva 32-449 from 2-4 pm 8 presentations: 2:05 Shalev Ben-David - Decision-tree complexity 2:18 Arturs Backurs - Influences in low-degree polynomials 2:31 Badih Ghazi - Reichardt's span-program characterization 2:44 Charles Epstein - Adiabatic quantum computing 2:57 BREAK 3:04 Travis Hance - Interactive proof systems with entangled provers 3:17 Daniel Fremont - Quantum automata 3:30 Adam Bouland - Universality of beamsplitters 3:43 Edwin Ng - Fermions in quantum complexity theory Wednesday Dec. 12 in Star 32-D463 from 2-5 pm 14 presentations: 2:05 Adam Bookatz - QMA-complete problems 2:17 Shravas Rao - Nonabelian Hidden Subgroup Problem 2:29 Jenny Barry - Quantum POMDPs 2:41 Matt Johnson (project with Frank Permenter) - Quantum query complexity, SDPs, and duality 2:53 Adrian Vladu - Quantum query complexity of graph problems 3:05 Mohammad Bavarian - Weak algorithms for PARITY and related problems 3:17 Matt Falk - "Quantum-robot query complexity" on grid graphs 3:29 BREAK 3:36 Vincent Liew - Complexity of stabilizer circuit manipulations 3:48 Ted Yoder - A certain generalization of the stabilizer formalism 4:00 Emily Stark - Quantum security of classical cryptographic constructions 4:12 Matt Coudron and Henry Yuen - Certifiable randomness expansion 4:24 Charles Herder - Blind quantum computation 4:36 Max Zimet - Complexity of quantum field theories 4:48 Chris Graves - Quantum fault-tolerance _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

11 years, 4 months

[Aspuru-Guzik group list] EXCITONICS SEMINAR SERIES - Seth Marder - Dec. 13, 3 PM, 36-428

by Catherine M Bourgeois

Please post and forward to your group Center for Excitonics Seminar Series Thursday, Dec 13, 2012 3:00 - 4:00 PM RLE HAUS and ALLEN rooms: 36-428 Organic Semiconductor Chemistry Seth Marder, School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta Abstract: Organic semiconductors have attracted interest for electronic applications due to their potential for use in low-cost, large-area, flexible electronic devices. While many examples of organic semiconductors for p-channel and n-channel organic field-effect transistors (OFETs) and organic photovoltaic systems (OPVs) have been reported in the recent literature, there is a paucity of high-performance, solution-processable, small-molecule electron transport materials. Here, we report that bis(NDI) derivatives with conjugated bridging groups based on fused heterocycle ring systems can be used to create solution-processed films that exhibit OFET electron mobility values of up to 1.5 cm2V-1s-1, which is among the highest yet reported for an n-channel OFET based on a solution-processed small molecule. In addition we will discuss the development of metal complexes that can be used to both n-dope or p-dope organic semiconductors and the use of surface modifiers to vary the work function of electrodes for use in optoelectronic applications. Bio Seth Marder is currently the Georgia Power Chair of Energy Efficiency and Professor of Chemistry and Materials Science and Engineering, (courtesy) at the Georgia Institute of Technology. Dr. Marder obtained a Bachelors of Science in Chemistry from MIT in 1978 and his Doctorate from the University of Wisconsin-Madison in 1985, where he was a W. R. Grace Fellow. Dr. Marder then was a postdoctoral researcher at the University of Oxford from 1985-1987. After his stay at Oxford, he moved to the Jet Propulsion Laboratory (JPL) California Institute of Technology (Caltech) where he was a National Research Council Resident Research Associate from 1987-1989. He later became a Member of the Technical Staff at the Jet Propulsion Laboratory, a Member of the Beckman Institute at Caltech and Associate Director, for the Office of Naval Research Center for Advanced Multi-Functional Nonlinear Optical Polymers and Molecular Assemblies, until he moved to the University of Arizona in 1998. He is the Deputy Director and co-principal investigator on the National Science Foundation Science and Technology Center: Materials and Device for Information Technology Research. In 2003 he moved to the School of Chemistry and Biochemistry at the GT where he was appointed the founding director for the Center for Organic Photonics and Electronics and holds a courtesy appointment in the School of Material Sciences and Engineering. He is the co-Director of Georgia Tech's NSF-Materials Research Science and Engineering Center, (MRSEC), Director of the AFOSR-Center for Organic Materials for All-Optical Switching, and an Associate Director for a DOE, funded Energy Frontier Research Center. His research interests are in the development of materials for nonlinear optics, applications of organic dyes for photonic, display, electronic and medical applications, and organometallic chemistry. Recently, his research group has been systematically designing dyes for large two-photon absorption cross sections for a variety of applications ranging from two-photon induced polymerization to dyes for two-photon fluorescence microscopy. Dr. Marder was the 1993 recipient of JPL's Lew Allen Award for outstanding research by a scientist in the early part of his career, a recipient of an NSF Special Creativity Award, and a Fellow of the American Association for the Advancement of Science (2003) and the Optical Society of America (2004), SPIE (2006), the Royal Society of Chemistry (2007) and the American Physical Society (2009). He also received the 2009 Georgia Institute of Technology Outstanding Award for Research Program Development and a 2011 American Chemical Society A.C. Cope Scholar Award. He has co-authored over 350 peer reviewed research papers and holds over 20 patents, has organized or served on organizing committees for over forty scientific conferences, including chairing the Seventh International Conference on Organic Nonlinear Optics, co-chairing the Ninth International Conference on Functional Pi-Systems, and the 2012 International Conference on the Science and Technology of Synthetic Metals. In addition Dr. Marder has co-edited several proceedings including for the ACS, SPIE and MRS. He has served on the Board of Reviewing Editors for Science Magazine, and as a member of the Editorial Board for Chemistry of Materials, Nonlinear Optics and Quantum Optics, the Journal of Materials Chemistry and the International Advisory Board for Chemical Communications and Advanced Functional Materials. He has also been a guest editor for several journals including an issue of Advanced Functional Materials and has recently co-edited two Special Volumes of Advances in Polymer Science: Photoresponsive Polymers and has served as the Chair of the editorial board for the RSC Journal of Materials Chemistry. Light refreshments will be served

11 years, 5 months

[Aspuru-Guzik group list] Dec 7, 4pm Meeting with Prof. Marivi Fernandez-Serra

by Cynthia M. Chew

Hi Group, Prof. Marivi Fernandez-Serra (SUNY-Stony Brook) will be visiting on Dec. 7 for the ITAMP/CCB seminar. Our group has the opportunity to meet with her tomorrow Dec. 7 at 4-4:45pm in the Division Room. Please let me know if you're interested in meeting with her. Best, Cynthia

11 years, 5 months

[Aspuru-Guzik group list] Pizza near Coffee Maker

by Joey Goodknight

There's some cheese pizza left over from the GPC meeting on the table near the coffee maker. Enjoy! -Joey

11 years, 5 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] ITAMP seminar instead of group meeting this week

by Ryan Babbush

Hi Everyone, This week we won't be having group meeting in favor of the ITAMP seminar on Friday. The details of the speaker and talk are provided below. Prof. Marivi Fernandez-Serra Department of Physics and Astronomy, State University of New York at Stony Brook Friday, Dec. 7 @ Pfizer, 2pm “Anatomy of Competing Quantum Effects in Liquid Water” Molecules like water have vibrational modes with zero point energy well above room temperature. As a consequence, classical molecular dynamics simulations of liquid water largely underestimate the kinetic energy of the ions, which, due to the large anharmonicty of the bonds, translates into an underestimation of covalent interatomic distances. In this seminar, I will show that it is possible to apply generalized Langevin equation with suppressed noise in combination with Nose-Hoover thermostats to achieve an efficient zero-point temperature of independent vibrational modes. Using this method I will show how to characterize the competing quantum effects in liquid water. Our results show that using a classical thermostat with tailored temperature fluctuations it is possible to closely reproduce the structure and dynamics of liquid water obtained with path integral molecular dynamics simulations. -- Ryan Babbush | PhD Student in Chemistry (949) 331-3943 | babbush(a)fas.harvard.edu Harvard University | Aspuru-Guzik Research Group 12 Oxford Street, Box 400 | 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, 5 months

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aspuru-list December 2012