aspuru-list April 2010

aspuru-list@lists.fas.harvard.edu

17 participants
74 discussions

[Aspuru-Guzik group list] Loren's Seminar tomorrow

by Johannes Hachmann

Hi everybody, Loren's talk tomorrow will cover two topics: Active Space RDM Theory: Multireference Correlation in Chemical and Biological Systems and Time Dependent CIS for Strong Field Processes Here is his abstract: I will first discuss the theories of active spaces and variational 2-RDM calculations. Then, I will show how by applying variational 2-RDM calculations to the active space, we obtain a polynomially scaling method which is applicable to active spaces larger than CASSCF, which are still treated in a complete fashion. As examples, I will present systems of aryne chains as well as dioxetanone, a system with a conical intersection which is the light emitting portion of firefly luciferin. For the strong field TDCIS portion of the talk, I will present the technical details of the grid-based atomic Hartree-Fock and TDCIS calculations for closed-shell atoms. I will also present the most recent results for such systems which concentrate on the calculation of high harmonic generation spectra. Best Johannes ----------------------------------------------- Dr. Johannes Hachmann Postdoctoral Fellow 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 -----------------------------------------------

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[Aspuru-Guzik group list] TOMORROW at 11:45 am: The Future of Energy with Kristina Johnson, Under Secretary of Energy

by Center for the Environment

Finding secure, safe and reliable sources of energy to power world economic growth will be one of the great challenges of this century. The Harvard University Center for the Environment invites the Harvard community to take up the challenge by participating in this ongoing series of discussions. THE FUTURE OF ENERGY Spring 2010 Kristina Johnson, Under Secretary of Energy, US Department of Energy "Building a Green Energy Economy through Accelerated Innovation" Tuesday, April 13 11:45 am Piper Auditorium Gund Hall, GSD 48 Quincy Street Harvard University *Note: this reflects a change in time and location. Kristina M. Johnson, Ph.D. is currently the Under Secretary for Energy at the Department of Energy in Washington, D.C. Prior to her appointment as Under Secretary, Dr. Johnson was Provost and Senior Vice President for Academic Affairs at The Johns Hopkins University. She received her B.S., M.S. (with distinction) and Ph.D. in electrical engineering from Stanford University. After a NATO post-doctoral fellowship at Trinity College, Dublin, Ireland, she joined the University of Colorado-Boulder’s faculty in 1985 as an Assistant Professor and was promoted to full Professor in 1994. From 1994 to 1999 Dr. Johnson directed the NSF/ERC for Optoelectronics Computing Systems Center at the University of Colorado and Colorado State University, and then served as Dean of the Pratt School of Engineering at Duke University from 1999 to 2007. The Future of Energy lecture series is sponsored by the Harvard University Center for the Environment with generous support from Bank of America. All of the lectures are free and open to the public. View detailed lecture information at www.environment.harvard.edu. Contact: Lisa Matthews Events Coordinator Harvard University Center for the Environment 24 Oxford Street Cambridge, MA 02138 lisa_matthews(a)harvard.edu p. 617-495-8883 f. 617-496-0425 *|LIST:Future of Energy|* [4]Unsubscribe aspuru-list(a)lists.fas.harvard.edu from this list. Links: 4. http://harvard.us1.list-manage.com/unsubscribe?u=7532d1fbf18f39219ac742ebe&… Our mailing address is: 24 Oxford St. Cambridge, MA 02138 T: (617) 495-0368 www.environment.harvard.edu Copyright (C) 2008 Harvard University. All rights reserved. [5]Forward this email to a friend Links: 5. http://us1.forward-to-friend.com/forward?u=7532d1fbf18f39219ac742ebe&id=e25…

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[Aspuru-Guzik group list] visit of postdoc candidate Loren Greenman

by Johannes Hachmann

Dear Group, We have Loren Greenman, a postdoc candidate from the Mazziotti Group at University of Chicago visiting us on Tuesday & Wednesday. He works on development and application of 2-RDM theory in quantum chemistry. http://mazziotti.uchicago.edu/members/loren.html I know that we have a very busy seminar/talk week but we'll have to squeeze him in on Wednesday. We have tentatively scheduled a lunch get-together with pizza at 12.15 and his talk starting at 12.30 in the Division room. Please attend the seminar and also talk to him about your/his research to get him properly vetted :-). Let me know if you want to go to any of the meals with him. Best Johannes ----------------------------------------------- Dr. Johannes Hachmann Postdoctoral Fellow 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 -----------------------------------------------

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[Aspuru-Guzik group list] Today at 5 pm -- Biodiversity Ecology and Global Change lecture

by Center for the Environment

Ecological studies are the bridge that link biodiversity and global change issues. Please join us at the first Fall 2009 lecture in the Harvard University Center for the Environment and Bank of America series on Biodiversity, Ecology, and Global Change "Population Dynamics in Epidemic Malaria: Climate Forcing and Parasite Evolution" Mercedes Pascual Rosemary Grant Collegiate Professor of Ecology and Evolutionary Biology, University of Michigan Monday, April 12 5:00 pm Harvard University Sherman Fairchild Lecture Hall 7 Divinity Ave Cambridge, MA Infectious diseases at the population level are essentially a consumer-resource system, in which immunity plays a central role by determining which hosts are a resource for infection. Remarkable progress has been made in our understanding of the population dynamics of childhood infections such as measles that confer full immunity and do not exhibit (antigenic) diversity of the pathogen. This progress does not translate easily, however, to the many infectious diseases for which these properties do not apply. The waning patterns of immunity and complex patterns of parasite diversity in diseases like malaria raise many questions on population dynamics and parasite evolution. In the first part of the talk, Pascual will address questions on the role of climate forcing in the population dynamics of epidemic malaria in regions at the edge of the spatial distribution of the disease, such as highland and desert fringes, where temperature and rainfall limit transmission. In the second part of the talk, she presents theoretical results on the parasite's evolutionary strategies related to evasion of the immune system. Mercedes Pascual received her Ph.D degree in 1995 from the Joint Program of the Woods Hole Oceanographic Institution and the Massachusetts Institute of Technology. She was awarded a U.S. Department of Energy Alexander Hollaender Distinguished Postdoctoral Fellowship for studies at Princeton, and more recently, a Centennial Fellowship in Global and Complex Systems from the James S. McDonnell Foundation. She is currently affiliated with the Center for the Study of Complex Systems at University of Michigan and with the Santa Fe Institute as an external faculty. The Biodiversity, Ecology, and Global Change lecture series is sponsored by the Harvard University Center for the Environment with generous support from Bank of America. This lecture is free and open to the public. A reception will follow in the Sherman Fairchild lobby. Contact: Lisa Matthews Events Coordinator Harvard University Center for the Environment 24 Oxford Street Cambridge, MA 02138 lisa_matthews(a)harvard.edu p 617-495-8883 f 617-496-0425 *|LIST_BIODIVERSITY|* [3]Unsubscribe aspuru-list(a)lists.fas.harvard.edu from this list. Links: 3. http://harvard.us1.list-manage.com/unsubscribe?u=7532d1fbf18f39219ac742ebe&… Our mailing address is: 24 Oxford St. Cambridge, MA 02138 T: (617) 495-0368 www.environment.harvard.edu Copyright (C) 2008 Harvard University. All rights reserved. [4]Forward this email to a friend Links: 4. http://us1.forward-to-friend.com/forward?u=7532d1fbf18f39219ac742ebe&id=22e…

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[Aspuru-Guzik group list] REMINDER: April 13, 2010 - Koen Vandewal - Excitonics Seminar

by rtavilla＠rle.mit.edu

Center for Excitonics Seminar Series Announcement The Center for Excitonics is an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science and Office of Basic Energy Sciences The Center for Excitonics invites you to join us at the next seminar of the Spring 2010 series. Please forward this information on to others who might be interested in attending this and other center seminars. Title: Charge-transfer absorption and emission in polymer: fullerene solar cells Presenter: Koen Vandewal Organization: Linkoping University Date: April 13, 2010 Time: 3:00 - 4:00pm Place: Haus Room 36-428 Center URL: www.rle.mit.edu/excitonics Seminar URL: www.rle.mit.edu/excitonics/vandewal-041310.html Abstract For an efficient conversion of photons to electrons by organic materials, the presence of a material interface between an electron donating and electron accepting material is crucial. Most successful active layers for organic solar cells today comprise a blend of conjugated polymers as electron donors and fullerenes as electron acceptors, reaching power conversion efficiencies (h) up to 8%. In order to find pathways to increase h further, fundamental properties of the electronic states at the donor/acceptor (D/A) interface and their role in determining and limiting h, are investigated in this work. In order to probe these interfacial properties directly, highly sensitive measurements of the photocurrent and electroluminescent spectra of organic D/A photovoltaic devices are performed. For all material combinations exhibiting a decent charge carrier generation, weak absorption and emission involving a CT state with energy ECT lower than the lowest optical gap of both donor and acceptor can be observed. Efficient population and subsequent dissociation of the CT state determines the short-circuit current (Jsc). Also the open-circuit voltage (Voc) can be related to CT properties: The principles of reciprocity and detailed balance provide a relation between the CT absorption and emission properties, and Voc. This relation is shown to be valid for a range polymer:fullerene photovoltaic devices, at different temperatures and illumination intensities. When measured under solar illumination, we find an energetic difference between ECT and qVoc of ~0.6 eV for this type of photovoltaic devices. The origin of this difference is twofold. About 0.25 eV of this energetic loss is due to the radiative recombination through the CT state. The remaining ~0.35 eV is due to additional, non-radiative recombination mechanisms. To conclude, upper bounds for Jsc, Voc and h are derived, under the assumption of perfect conditions for charge generation and recombination. Ideal values for CT state properties and optical gap of the main absorber are discussed. Bio Koen Vandewal received his master’s degree in electro-optical engineering from Gent University (Belgium) in 2004 and his Ph.D. from Hasselt University (Belgium) in 2009. Currently, he is a postdoctoral researcher at Linköping University (Sweden). Research interests include charge generation and recombination processes in organic opto-electronic devices.

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[Aspuru-Guzik group list] [qip] today, tomorrow

by Edward Farhi

Dear Quanta Aram Harrow will be speaking today at 4:30. We will have our usual group meeting tomorrow, Tuesday at 11:00. Best, 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

14 years

[Aspuru-Guzik group list] Fwd: Postdoctoral Position

by Alan Aspuru-Guzik

Alan Aspuru-Guzik (Sent from my mobile phone and might contain typos. Thanks for understanding.) Begin forwarded message: > From: Paul Brumer <pbrumer(a)chem.utoronto.ca> > Date: April 11, 2010 14:05:46 EDT > To: Jianshu Cao <jianshu(a)mit.edu> > Cc: alan(a)aspuru.com, victor.batista(a)yale.edu, bittner(a)uh.edu, pbrumer(a)chem.utoronto.ca > , ghc(a)everest.hku.hk, coker(a)bu.edu, hoki(a)mcl.chem.tohoku.ac.jp, rkapral(a)chem.utoronto.ca > , ronnie(a)fh.huji.ac.il, rfl2(a)cornell.edu, eitan(a)umich.edu, smukamel(a)uci.edu > , nakamura(a)ims.ac.jp, kanelson(a)mit.edu, y-ohtsuki(a)mail.tains.tohoku.ac.jp > , a.olaya(a)ucl.ac.uk, eli.pollak(a)weizmann.ac.il, prezhdo(a)chem.washington.edu > , hrabitz(a)princeton.edu, s-rice(a)uchicago.edu, > rossky(a)mail.utexas.edu, mshapiro(a)chem.ubc.ca, > zgshuai(a)tsinghua.edu.cn, silbey(a)mit.edu, tanimura(a)kuchem.kyoto- > u.ac.jp, serg(a)lanl.gov, john.tully(a)yale.edu, whaley(a)berkeley.edu > Subject: Postdoctoral Position > > > > P. Brumer > Chemical Physics Theory Group > Department of Chemistry > University of Toronto > Toronto, Ontario, Canada M5S 1A1 > > > POSTDOCTORAL POSITION----THEORETICAL CHEMICAL PHYSICS/PHYSICAL > CHEMISTRY > > > Please call the attention of interested candidates to an open > postdoctoral > position in my research group. Our group is currently engaged in > theoretical > and computational studies of coherent control of molecular processes, > light-matter interactions, electronic energy transfer in nanoscale and > biological systems, quantum and classical analyses of laser induced > molecular > processes, decoherence in open quantum systems and classical-quantum > correspondence. > > We are interested in candidates with training in any of these > areas, as well as in molecular dynamics and molecular structure. > > > Applicants are asked to send me their Curriculum Vitae by email > (pbrumer(a)chem.utoronto.ca) or by regular mail at the above address. > They should also arrange to have two or more letters of recommendation > sent to me directly, preferably via email. > >

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[Aspuru-Guzik group list] just read about this on Harvie

by Semion Saikin

Gates to speak on “Giving Back” Harvard alumnus and Microsoft co-founder Bill Gates will deliver an address entitled “Giving Back: Finding the Best Way to Make a Difference,” on Wednesday, April 21 at Sanders Theatre. The event is part of a three-day tour of universities across the United States intended to inspire students and scholars’ focus on humanity’s biggest problems. Requests for free tickets <http://president.harvard.edu/info/> can be submitted online until noon on April 15. Individuals will be notified via e-mail on April 19. *Wednesday, April 21, 3:00 p.m., Sanders Theatre, 45 -Quincy St., Cambridge.*

14 years

[Aspuru-Guzik group list] Fwd: Venue Change for Mentoring Awards! Now at Dudley House

by Alan Aspuru-Guzik

Alán Aspuru-Guzik | Assistant 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 ---------- Forwarded message ---------- From: Harvard Graduate Student Council <harvardgsc(a)gmail.com> Date: Fri, Apr 9, 2010 at 12:20 PM Subject: Venue Change for Mentoring Awards! Now at Dudley House To: Cherie Ramirez <cramirez(a)fas.harvard.edu> Greetings to all, The 2010 Everett Mendelsohn Exellence in Mentoring Awards Ceremony will now be held in the Common Room on the Second Floor of Dudley House (Lehman Hall) at 5pm on Tuesday, April 13th. This change was precipitated by the recent closing of the Harvard Faculty Club due to health concerns. Please note that in an effort to reach every potential attendee, this message is being distributed to all who were invited to the ceremony, whether the invitation was confirmed, declined, or unanswered. Thank you for your understanding, and we look forward to honoring this year's winners and nominees on Tuesday! Please reply if you have any questions or concerns. Best, Cherie Ramirez GSC Vice-President -- The Graduate Student Council (GSC) is the voice of graduate students in academic, administrative and residential matters for the Graduate School of Arts and Sciences (GSAS) at Harvard University. www.harvardgsc.com

14 years

[Aspuru-Guzik group list] [iic-colloquium] IIC Colloquium April 14: "Academic and Research Environments in Asia and Europe: with Frank Baetke

by Rosalind Reid

You are cordially invited to the next IIC Colloquium April 14, and to a reception for the speaker preceding the event. ********************** Academic and Research Environments in Asia and Europe: Towards Petascale System April 14, 2010, 4:00pm Room G-115, Maxwell Dworkin, 33 Oxford Street, Cambridge Frank Baetke, HP Worldwide Director, High Performance Computing, Research Universities & Research Labs, Hewlett Packard Abstract Academic and research HPC environments in Asia and Europe have undergone significant changes in recent years. Widely established standards have helped to ease cross-site and cross-country collaboration and load balancing. In this talk, examples of typical environments will be shown and future trends and new challenges, including the potential use of HPC clouds, discussed along with highly specialized sites with dedicated environments. In particular, the European Community maintains a European Roadmap for Research Infrastructures and has recently established a high-end computing initiative (PRACE) as part of that roadmap. It is seen as an essential component to maintain Europe’s technological competitiveness, to keep Europe attractive for researchers and to support innovative industrial developments. Background, structure, planned system architectures and concepts for petascale computing will be discussed. About the Speaker Frank Baetke manages Hewlett Packard’s Global HPC-Technology Program for academic and research institutions. He is a director and board member of HP-CAST, the worldwide user group of HP-HPC; an advisory board member of the International Supercomputing Conference (ISC); and a member of the Indian Supercomputing Conference (HiPC) steering committee. He also serves on the committees of several international high-performance computing conferences. Baetke was Assistant Professor (Akademischer Rat) at the Technical University of Munich and joined Convex Computer Corporation in 1986, then HP’s High Performance Computing Division via acquisition of Convex in 1995. Frank Baetke holds a master’s degree (Dipl.-Ing.) in engineering and a Ph.D. (Dr.- Ing.) in applied physics from the Technical University of Munich. He has published numerous articles in the field of high-performance computing as well as contributions in related areas. He is a member of German Society of Informatics, the Society of Astronomy, ACM, IEEE and the Max Planck Society. He became a Fellow of the International Supercomputing Conference (ISC) in 2009. He is based in Munich, Germany. --------------- Reception in the Maxwell Dworkin lobby 3-4 pm. (Refreshments courtesy of Hewlett Packard.) _________ Mark your calendar for these upcoming IIC Colloquia: Wednesday, Apr. 21: Pavlos Protopapas, Harvard-Smithsonian Center for Astrophysics and IIC/SEAS Wednesday, Apr. 28: Daniel Janies, Biomedical Informatics, Ohio State University Wednesday, May 5: Jeannette M. Wing, National Science Foundation For more information about IIC colloquia and other events : http://iic.harvard.edu/events/upcoming _______________________________________________ iic-colloquium mailing list iic-colloquium(a)seas.harvard.edu https://lists.deas.harvard.edu/mailman/listinfo/iic-colloquium

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aspuru-list April 2010