aspuru-list March 2011

aspuru-list@lists.fas.harvard.edu

29 participants
86 discussions

[Aspuru-Guzik group list] Eldorado queue

by Xavier Andrade

Hi all, Since it is currently impossible to run jobs in eldorado queue of odyssey without waiting for days, I asked the administrators to set a "fairshare" scheduling policy. This means that priority for job execution will be based on the time that users have consumed, so users that use the cluster less will have higher priorities and their jobs will run first. In any case, to make a better use of the resources it is essential that we start including the maximum run time for our jobs in the script. This allows the scheduler to run small jobs in empty processors that are waiting for large parallel jobs. The time is given by the -W parameter of bsub, so for example, if you put #BSUB -W 2:00 in the script, you are telling the system that the job will take at most 2 hours (after that it will be killed). Thanks, Xavier

13 years, 1 month

[Aspuru-Guzik group list] HUCE Weekly Calendar Email March 24 - April 7

by Center for the Environment

Email not displaying correctly? [1]View it in your browser. =HIGHLIGHTS:= Links: 1. http://us1.campaign-archive2.com/?u=7532d1fbf18f39219ac742ebe&id=90cdf05d02… Tuesday, March 29: The GSAS Science Policy Group presents a workshop and discussion featuring Professor James McCarthy: "Speaking Out and Speaking Up: The Critical Role of Scientists in Shaping Sound Public Policy." March 29, 30, 31: Cori Bargmann, a pioneer in the field of learning and memory behavioral genetics, will give the annual Prather Lectures, eminent lecturers on botany and zoology, sponsored by the Department of Molecular and Cellular Biology, the Department of Organismic and Evolutionary Biology, and the Science Center Lecture Series. Tuesday, April 5: The Future of Energy lecture series concludes with a lecture by Jeffrey Sachs, Director, The Earth Institute, Columbia University, and one of the world’s leading voices for combining economic development with environmental sustainability. Calendar Listings: Tonight 5:00pm - 6:00pm Biodiversity, Ecology, & Global Change: Jon Chase Biolabs Lecture Hall, 16 Divinity Ave, Cambridge “Maintaining and Restoring Biodiversity in a Human-Dominated World.” Jon Chase, Professor of Biology; Director, Tyson Research Center, Washington University in St. Louis Contact Name: Lisa Matthews lisa_matthews(a)harvard.edu 617-495-8883 6:00pm Japan: The Earthquake & The Worldwide Aftershocks Insititute of Politics Harvard Kennedy School 79 JFK St Cambridge, MA A conversation with: Matthew Bunn, Associate Professor of Public Policy, HKS; The Honorable Takeshi Hikihara, Consul General of Japan; Herman "Dutch" Leonard, George F. Baker, Jr. Professor of Public Policy, HKS; and Susan Pharr Edwin O. Reischauer Professor of Japanese Politics, FAS, Director, Program on U.S.-Japan Relations, Weatherhead Center for International Affairs. http://www.iop.harvard.edu/ March 25, 2011 8:45am MSI Chalktalk Breakfast HUCE Seminar Room 310 24 Oxford St Cambridge, MA "Robustness and sensitivity among synonymous codons." Arvind Subramaniam, FAS, Center for Systems Biology. http://www.msi.harvard.edu/ 9:00am - 3:00pm Northeastern University Workshop: Towards Energy-aware Engineering: Processes, Devices & Networks Curry Student Center Ballroom, NU Main Campus, Boston The Workshop program includes presentations by research scientists from Philips Research, Cape Wind, Holyoke High-performance Computing Center, Ember Corporation and University of Washington-Seattle, and highlights contributions made by students from Northeastern University who work in areas related to Communications and Digital Signal Processing. http://www.cdsp.neu.edu/ Contact Name: Joan Pratt j.pratt(a)neu.edu 10:00am - 12:30pm Sawyer Seminar Series on Energy Transitions and Society: Pardee Center, 67 Bay State Road, Boston, MA "SEMINAR 7: Energy, Security, and Conflict" http://www.bu.edu/pardee/2011/01/09/sawyer-seminars-spring/ Contact Name: Rania Ghosn pardee(a)bu.edu 12:00pm Environmental Science & Engineering Seminar Pierce 100F 29 Oxford St Cambridge, MA "Toxicogenomics-based Framework for Assessment and Identification of Environmental Pollutants." April Gu, Northeastern University. 12:30pm - 2:00pm South Asia Initiative Water Seminar CGIS South Building, S050, 1737 Cambridge St., Cambridge, MA "Water Diplomacy in South Asia: Managing the Science, Policy and Politics of Water Networks through Negotiation." Shafiqul Islam, Professor of Civil and Environmental Engineering, School of Engineering; Professor of Water Diplomacy, The Fletcher School of Law and Diplomacy; Bernard M. Gordon Senior Faculty Fellow in Engineering; Tufts University. http://southasiainitiative.harvard.edu/ 1:00 – 2:15pm Ecology Journal Club HUCE Seminar Room 310 24 Oxford St. 3rd Floor Cambridge, MA Special guest HUCE Biodiversity speaker Jon Chase, Professor of Biology and Director, Tyson Research Center, Washington University in St. Louis. Reading and discussion group on diverse topics in ecology. Visit the website for topics of discussion. All interested researchers are welcome and lunch is provided. http://www.oeb.harvard.edu/faculty/pringle/journalclub.htm Contact Name: Primrose Boynton pboynton(a)fas.harvard.edu 2:00pm Solid Earth Physics Seminar 4th Floor Faculty Lounge, Hoffman Laboratory, 20 Oxford St. Cambridge, MA "Seismic Imaging of Crustal Structure in Southern California." Thomas H. Jordan, Southern California Earthquake Center, and Department of Earth Sciences, University of Southern California, Los Angeles. http://esag.harvard.edu/rice/SOLID.EARTH.SEMINAR.html 6:00pm - 9:00pm Wild & Scenic Film Festival Benjamin Franklin Institute of Technology 41 Berkley Street Boston, MA "A Roll of the Dice: Fossil Fuels, New Technologies, and the Future of Energy" A reception, panel and Q & A hosted by WBUR’s Robin Young, featuring the expertise of key players in the future of energy. Tickets: $25 http://www.e-action.us/wsfilmfestival/ March 26, 2011 9:30am Run or Walk for Solar Empowerment JFK Park - JFK and Memorial Drive, Cambridge MA Leveraging the power of emerging markets in Mali, Harvard Global Energy Initiative has teamed up with D.Light Design and the Rural Energy Foundation to enable villagers outside of Bamako to purchase affordable solar lanterns, mobile phone chargers, and energy efficient home improvements that will lead to economic savings, health benefits, and environmental responsibility. http://www.solarempowerment5k.info/register.php 1:00pm - 3:15pm Wild & Scenic Film Festival Mass College of Art and Design (MassArt) 621 Huntington Avenue Boston, MA "Afternoon FilmFest hosted by PRI's Bruce Gellerman" An afternoon program packed with amusing and inspirational documentary shorts. http://www.e-action.us/wsfilmfestival/ 2:00pm HMNH Author Talk HMNH 26 Oxford St Cambridge, MA "The Moral Lives of Animals." Author Dale Peterson will discuss how our fellow creatures have powerful impulses toward cooperation, generosity, and fairness. Drawing upon evolutionary theory and scientific studies of a wide variety of animals, Peterson will show how animal behavior follows principles embodied in humanity's ancient moral codes, offering new insight into our own. Free with museum admission. http://www.hmnh.harvard.edu/lectures_and_special_events/index.php 6:00pm - 10:30pm Wild & Scenic Film Festival Mass College of Art and Design (MassArt) 621 Huntington Avenue Boston, MA "Carbon Nation: A Climate Change Solutions Movie" The Festival finale features a locavore tasting supper, silent auction and a screening of the first run film "Carbon Nation http://www.e-action.us/wsfilmfestival/ March 27, 2011 2:00pm - 5:00pm Soil Remediation Workshop Codman Community Farms, 58 Codman Road, Lincoln, MA Learn about the possible contaminants gardeners face (from lead to residual herbicides and pesticides) and how to accurately test soil to assess potential risks. http://www.nofamass.org Contact Name: Laura Eppstein laura(a)nofamass.org (617) 913-0538 March 28, 2011 12:00pm - 1:30pm Energy Technology Innovation Policy/Consortium for Energy Policy Research Energy Policy Seminar Series Bell Hall, 5th Floor, Belfer Building, HKS Cambridge, MA "Do Americans Consume Too Little Natural Gas?" Erich Muehlegger, HKS. louisa_lund(a)hks.harvard.edu 617-4955-8693 12:00pm - 1:00pm Lunchtime Lecture at the Arnold Arboretum Hunnewell Building 125 Arborway Boston, MA 02130 "Teaching Evolution in America–from Scopes to Kitzmiller and Beyond." U.S. District Judge John E. Jones III. Free. Pizza lunch provided. RSVP to 617.384.5209. 12:00pm Harvard Energy Journal Club HUCE Seminar Room 24 Oxford Street, 3rd Floor Cambridge, MA Facilitating discussion and furthering our understanding of the technical details of energy technology and science. Visit the Energy Journal website for updates and topics of discussion. http://www.hcs.harvard.edu/~hejc/ Contact Name: Dan Recht drecht(a)fas.harvard.edu 12:30pm Tufts Energy and Climate Policy Research Seminar Crowe Room (Goddard 310), The Fletcher School Tufts University Medford, MA "Decarbonization in US Energy: Trends, Drivers and Challenges." Kathleen Araújo, Doctoral Research Fellow, The Fletcher School and Doctoral Candidate, MIT. Contact Name: Jacqueline Deelstra Jacqueline.Deelstra(a)tufts.edu 3:00pm - 4:15pm Belfer Center Directors' Seminar Belfer Center Library (L369) Harvard Kennedy School 79 JFK St Cambridge, MA "How and Why Cancun Trumped Copenhagen." Professor Robert N. Stavins, Albert Pratt Professor of Business and Government, Harvard Kennedy School. POSITIVE RSVP ONLINE ONLY: http://belfercenter.ksg.harvard.edu/events/stavins.html 4:00pm EPS Colloquium Series Haller Hall Geo Museum 102 24 Oxford St Cambridge, MA David Bercovici (Yale). Title TBA. http://www.eps.harvard.edu/icb/icb.do?keyword=k58621&pageid=icb.page298425 Contact Name: Shuting Jin shuting_jin(a)harvard.edu March 29, 2011 3:00pm - 4:30pm ClimaTea HUCE Seminar Room 24 Oxford St., 3rd Floor Cambridge, MA Visit the Climatea website for updates and topics of discussion. http://www.deas.harvard.edu/climate/seminars/climatea.html Contact Name: Shuting Jin shuting(a)gmail.com 4:00pm - 6:00pm Speaking Out and Speaking Up: The Critical Role of Scientists in Shaping Sound Public Policy http://goo.gl/XuXNJ Dudley House, Harvard University Cambridge, MA Workshop and Discussion - Sean Meyer and Jean Sideris, Union of Concerned Scientists with featured Guest - Professor James McCarthy. Food and drink will be served. RSVP requested at http://goo.gl/XuXNJ 4:00pm 2011 Prather Lecture Series Northwest Labs B-103 52 Oxford St Cambridge, MA "Unraveling relationships between genes and behavior." Cori Bargmann - Torsten N. Weisel Professor of Biology, The Rockefeller University. Reception to follow in Romer Hall, Harvard Museum of Natural History. http://www.mcb.harvard.edu/NewsEvents/News/prather6_3-14-2011.html 4:15pm Solid Earth Physics Seminar 4th Floor Faculty Lounge, Hoffman Laboratory, 20 Oxford St. Cambridge, MA "The Micromechanics of Brittle Failure at Very High Loading Rates." Harsha S. Bhat, Department of Earth Sciences, Univ. of Southern Calif. and Graduate Aerospace Laboratories, Caltech. http://esag.harvard.edu/rice/SOLID.EARTH.SEMINAR.html 4:30pm Brazil Studies Program Seminar CGIS South, Room S-250 (2nd Floor), 1730 Cambridge Street, Cambridge, MA “New Facets of Water Resources Vulnerability in the Metropolitan Region of São Paulo: Overexploitation and Conflict.” Monica Porto, Professor and Chair, Department of Hydraulic and Sanitary Engineering, University of São Paulo. Contact Name: Aaron Litvin brazil(a)fas.harvard.edu March 30, 2011 11:00am 2011 Prather Lecture Series Main Lecture Hall BioLabs Building 16 Divinity Ave Cambridge, MA "Fifty years of solitude: genetic variation in foraging behavior." Cori Bargmann - Torsten N. Weisel Professor of Biology, The Rockefeller University. Sponsored by Organismic and Evolutionary Biology, Molecular and Cell Biology, and the Center for Brain Science. http://www.mcb.harvard.edu/NewsEvents/News/prather6_3-14-2011.html 4:10pm Seminar in Environmental Economics and Policy L-382 Harvard Kennedy School 79 JFK St Cambridge, MA "Weather and Death in India: Mechanisms and Implications of Climate Change." Michael Greenstone, Massachusetts Institute of Technology. http://www.hks.harvard.edu/news-events/events-calendar/seminar-in-environme…... Contact Name: Jason Chapman jason_chapman(a)harvard.edu 5:30pm - 6:30pm MIT Energy Club: Implications of Subsurface CO2 Mobility on CCS MIT 4-231 Cambridge, MA Dr. Kurt Zenz House, President C12 Energy. Supercritical CO2 injected in the subsurface is highly mobile and buoyant. We discuss the implications that this mobility has for commercial-scale CO2 capture and storage (CCS) projects. Contact Name: Jared Silvia jssilvia(a)mit.edu 6:00pm HMNH: New Directions in EcoPlanning Annual Lecture Geological Museum Lecture Hall 24 Oxford St. Cambridge, MA "Restoring an Urban Watershed: Ecology, Equity, and Design." Anne Whiston Spirn, Professor of Landscape Architecture and Planning at MIT. http://www.hmnh.harvard.edu/lectures_and_special_events/index.php#restoring 8:00pm - 9:00pm Environmental Action Committee Meeting Quincy House Spindell Room Harvard University Cambridge, MA Everyone interested in learning about the EAC and/or learning how to help make a difference for the environment is welcome. http://www.hcs.harvard.edu/~eac/ Contact Name: Jackson Salovaara jsalov(a)fas.harvard.edu March 31, 2011 8:00am - 6:00pm Annual Babson Energy and Environmental Conference Babson College 231 Forest Street Babson Park, MA "Entrepreneurship for a Sustainable Future.” The Babson Energy and Environmental Conference is an annual event hosted by the Babson Energy and Environmental Club (BEEC) at the F.W. Olin Graduate School of Business. http://beec2011conference.eventbrite.com/ 10:30am China Project Seminar Pierce Hall 100F, 29 Oxford St., Cambridge “Clean Energy Subsidies and the Law of the WTO." Prof. Huang Zhixiong, Visiting Fulbright Scholar, Harvard Law School; Associate Professor, Law School, Wuhan University http://chinaproject.harvard.edu/seminar%20folder/seminar/Huang110331 Contact Name: Chris Nielsen 617-496-2378 11:45am - 1:00pm Ecology Journal Club HUCE Meeting Room 318 24 Oxford St. 3rd Floor Cambridge, MA Reading and discussion group on diverse topics in ecology. Visit the website for topics of discussion. All interested researchers are welcome and lunch is provided. http://www.oeb.harvard.edu/faculty/pringle/journalclub.htm Contact Name: Primrose Boynton pboynton(a)fas.harvard.edu 4:00pm - 5:30pm IOP Study Group http://www.iop.harvard.edu/Programs/Fellows-Study-Groups/Spring-2011-Study-…... Faculty Dining Room Harvard Kennedy School 79 JFK Street Cambridge, MA Study with IOP fellow and Former U.S. Representative for South Carolina’s 4th District Bob Inglis. discussing energy and environmental policy. 4:00pm - 6:00pm The Greening of America's Schools Land Lecture Hall, Belfer Building (HKS) 79 JFK St Cambridge, MA “Intersections of Environmental and Education Policy.” The HKS EdPIC proudly presents Peter Bahouth (President of US Climate Action Network, and former Executive Director of Greenpeace), Rachel Gutter (Director of Center for Green Schools), and Jean Wallace (CEO of Green Woods Charter School of Philadelphia, PA) http://green.harvard.edu/node/1381 4:00pm 2011 Prather Lecture Series Northwest Labs Lecture Hall B103 52 Oxford St Cambridge, MA "The invisible wiring diagram: using fixed circuits to generate flexible behaviors." Cori Bargmann - Torsten N. Weisel Professor of Biology, The Rockefeller University. http://www.mcb.harvard.edu/NewsEvents/News/prather6_3-14-2011.html 6:00pm IOP: 2011 Corliss Lamont Lecture IOP Forum Harvard Kennedy School 79 JFK St Cambridge, MA The Honorable Bill Richardson, Institute of Politics Visiting Fellow, Governor of New Mexico (2003-2011) United States Secretary of Energy (1998-2001), United States Ambassador to the United Nations (1997-1998). http://www.iop.harvard.edu/Events-Meetings/JFK-Jr.-Forum-Calendar/FORUM-A-p…... April 1, 2011 8:45am MSI Chalktalk HUCE Seminar Room 310 24 Oxford St Cambridge, MA "Upper respiratory tract microbiota and pathogen carriage." Katherine Lemon (Forsyth Ins./HMS), http://www.msi.harvard.edu/default.htm April 3, 2011 2:00pm HMNH Family Program HMNH 26 Oxford St Cambridge, MA Discover why fireflies flash and plankton glow at "Bioluminescent Animals: Flashlight Fish, Fireflies, and the World of Light-Emitting Organisms", with John "Woody" Hastings, Professor of Natural Sciences at Harvard. http://www.hmnh.harvard.edu/family_programs/index.php#bioluminescent April 4, 2011 12:00pm - 1:30pm Energy Technology Innovation Policy/Consortium for Energy Policy Research Energy Policy Seminar Series Bell Hall, 5th Floor, Belfer Building, HKS 79 JFK St Cambridge, MA "Is an Electric Car in Your Future?" Henry Lee, HKS Contact Name: Louisa Lund Louisa_Lund(a)harvard.edu 12:00pm Harvard Energy Journal Club HUCE Seminar Room 24 Oxford Street, 3rd Floor Cambridge, MA Facilitating discussion and furthering our understanding of the technical details of energy technology and science. Visit the Energy Journal website for updates and topics of discussion. http://www.hcs.harvard.edu/~hejc/ Contact Name: Dan Recht drecht(a)fas.harvard.edu 4:00pm EPS Colloquium Series Haller Hall Geological Museum 102 24 Oxford St Cambridge, MA Jay Melosh (Purdue).Title TBA. http://www.eps.harvard.edu/icb/icb.do?keyword=k58621&pageid=icb.page298425 5:30pm - 7:00pm Movie Screening: Dirt! http://www.dining.harvard.edu/flp/calendar.html Rock Cafe, Divinity School Harvard University Cambridge, MA Celebrate National Garden Month with a screening of Dirt! the movie. Tasting of "dirt" starting at 5 p.m. Free and open to the public. 12:30pm - 2:00pm Reischauer Institute Special Series on Globalization and Governance Bowie-Vernon Room K262, CGIS Knafel Bldg., 1737 Cambridge St. Cambridge, MA "The Future of Global Food Security.” ROBERT PAARLBERG, Betty Freyhof Johnson Class of 1944 Professor of Political Science, Wellesley College, and Associate, Weatherhead Center for International Affairs (WCFIA), Harvard University. http://www.fas.harvard.edu/~rijs/programs/calendar.html rijs(a)fas.harvard.edu April 5, 2011 3:00pm - 4:30pm ClimaTea HUCE Seminar Room 24 Oxford St., 3rd Floor Cambridge, MA Visit the Climatea website for updates and topics of discussion. http://www.deas.harvard.edu/climate/seminars/climatea.html Contact Name: Shuting Jin shuting(a)gmail.com 5:00pm Future of Energy: Jeffrey Sachs Contact Name: Brenda Hugot bhugot(a)fas.harvard.edu 617-496-1788 Science Center D, One Oxford St., Cambridge Jeffrey Sachs, Director, The Earth Institute, Columbia University, Quetelet Professor of Sustainable Development; Professor of Health Policy and Management, Columbia University April 6, 2011 11:00am OEB Weekly Seminar Series Main Lecture Hall BioLabs Building 16 Divinity Ave Cambridge, MA Bernard Crespi, Simon Fraser University. Title TBD. Host: Haig Lab http://www.oeb.harvard.edu/news_events/seminars.html 4:10pm Seminar in Environmental Economics and Policy http://www.hks.harvard.edu/news-events/events-calendar/seminar-in-environme…... Contact Name: Jason Chapman jason_chapman(a)harvard.edu L-382 Harvard Kennedy School 79 JFK St Cambridge, MA "Climate Treaties and Approaching Catastrophes." Scott Barrett, Columbia University 5:00pm - 6:00pm Green Conversations: “What Americans and Massachusetts Residents Think About Climate Change – Attitude Formation and Change in Response to a Raging Scientific Controversy” Maxwell Dworkin G115 Harvard University 33 Oxford Street Cambridge, MA Jon A. Krosnick, the Frederic O. Glover Professor in Humanities and Social Sciences, and Professor of Communication, Political Science and Pyschology at Stanford, is a social psychologist who does research on attitude formation, change, and effects; the psychology of political behavior; and survey research methods. With discussants Stephen Ansolabehere, Professor, Harvard Department of Government and Andrew Hoffman, Holcim Professor of Sustainable Enterprise, University of Michigan; MIT Visiting Professor of Management. Contact Name: Lisa Matthews lisa_matthews(a)harvard.edu 617-495-8883 8:00pm - 9:00pm Environmental Action Committee Meeting Quincy House Spindell Room Harvard University Cambridge, MA Everyone interested in learning about the EAC and/or learning how to help make a difference for the environment is welcome. http://www.hcs.harvard.edu/~eac/ Contact Name: Jackson Salovaara jsalov(a)fas.harvard.edu April 7 - April 9, 2011 Science and Technology Studies: The Next Twenty [See conference website for locations.] This meeting is the product of a year of conversations across several continents and dozens of institutions. It weaves together the hopes, aspirations, and—yes—frustrations of STS scholars from around the world who have committed their careers to studying the central role of science and technology in our social, political, and moral lives. http://stsnext20.org/ April 7, 2011 11:45am - 1:00pm Ecology Journal Club http://www.oeb.harvard.edu/faculty/pringle/journalclub.htm Contact Name: Primrose Boynton pboynton(a)fas.harvard.edu HUCE Meeting Room 318 24 Oxford St. 3rd Floor Cambridge, MA Reading and discussion group on diverse topics in ecology. Visit the website for topics of discussion. All interested researchers are welcome and lunch is provided. 12:00pm - 1:00pm HARVie Chat on Sustainability at Harvard HARVie’s chats offer members of the Harvard community the opportunity to learn from experts across campus. From the HARVie homepage, select Chats in the left-hand column to participate. 4:00pm Climate Seminar Haller Hall Geological Museum 102 24 Oxford St Cambridge, MA "Precipitation parameter sensitivity and optimiztion challenges in climate models." David Neelin, University of California, Los Angeles. http://www.seas.harvard.edu/climate/seminars/climateseminar.html 4:00pm - 5:30pm IOP Study Group http://www.iop.harvard.edu/Programs/Fellows-Study-Groups/Spring-2011-Study-…... Faculty Dining Room Harvard Kennedy School 79 JFK Street Cambridge, MA Study with IOP fellow and Former U.S. Representative for South Carolina’s 4th District Bob Inglis. discussing energy and environmental policy. 7:00pm - 8:00pm The Earth Is Our Garden: Are We Doing Our Best? Trinity Church 206 Clarendon St Boston, MA Speaker: Bill McKibben, Environmentalist and Writer. You’ll find a clear message of action, hope, and urgency in this presentation about moving forward on a drastically changed and changing Earth. Fee $20 Arnold Arboretum and Trinity Church members, $25 nonmember http://my.arboretum.harvard.edu/ Contact Name: Pamela Thompson 617-384-5277 --- Always check the calendar on the website for updated information. If you would like to submit an event to the calendar, contact Lisa Matthews at the Center for the Environment: lisa_matthews(a)harvard.edu. Be sure to sign up to receive the HUCE newsletter. Become a Fan of HUCE on Facebook! You are receiving this email because you indicated interest in Harvard University Center for the Environment events. [134]Unsubscribe aspuru-list(a)lists.fas.harvard.edu from this list. Links: 134. http://harvard.us1.list-manage2.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.

13 years, 1 month

[Aspuru-Guzik group list] Fwd: Applied Physics Seminar

by Alan Aspuru-Guzik

If anybody wants to meet the speaker below, please e-mail Anna and we can e-mail Isaac. I am not going to be able to meet this guy. Cheers, Alan 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: Isaac Silvera <silvera(a)physics.harvard.edu> Date: Thu, Mar 24, 2011 at 10:08 AM Subject: Applied Physics Seminar To: heller(a)physics.harvard.edu, alan(a)aspuru.com Rick and Alan, The speaker at the Applied Physics Seminar tomorrow is Artem Oganov who has done some interesting work using DFT; I am hosting and thought you might be interested. If you or you postdocs etc want to speak with him tomorrow, contact my staff assistant, Kelly Colbourn <kcolbourn(a)physics.harvard.edu>. Ike _________________ Isaac F. Silvera Thomas Dudley Cabot Professor of the Natural Sciences Lyman Laboratory of Physics, Harvard University Cambridge, MA 02138 Office Phone 617-4959075 Labo. Phone 617-4959077 or 76 FAX 617-4965144 http://silvera.physics.harvard.edu/

13 years, 1 month

[Aspuru-Guzik group list] AMP Seminar Monday March 28, Millard Alexander, Dept. Chem. and Biochem., IPST, U. Maryland

by James F. Babb

Please join us for an informal seminar sponsored by the Atomic and Molecular Physics Division, Harvard-Smithsonian Center for Astrophysics. (Complete schedule at http://www.cfa.harvard.edu/amp/events.html) 2:00 PM Monday March 28, 2011 PRATT Conference Room 60 Garden St., Cambridge, MA 02138 Non-Born-Oppenheimer effects in the F/Cl+H2 reactions at thermal and hypothermal energies Professor Millard Alexander Dept. of Chemistry and Biochemistry and Institute for Physical Science and Technology, University of Maryland Because of its experimental accessibility, the reaction of F with H2 and its isotopomers has long been the paradigm for exothermic triatomic reactions. Our previous work has demonstrated that as the collision energy decreases and the Born-Oppenheimer allowed reaction of F(2P3/2) becomes suppressed by the reaction barrier, BO forbidden reaction of the more energetic spin-orbit excited atom becomes increasingly important. [1-3]. Reactions at low collision energy are of importance in astrophysics and are increasingly relevant as experimental techniques for cooling molecules grow more sophisticated. Investigations of the F+H2 reaction at very low collision energy using just the lowest FH2 PES have predicted a large increase in the reaction cross section and a comparable increase in the reaction rate constant. [4] In this talk we investigate the role of non-BO pathways in the F+H2 reaction at collision energies down to <= 10-4 eV, making use of our multiple-PES formalism. [1] As we shall show, at low energy the BO-forbidden reaction of the spin-orbit-excited atom (F*) dominates. Also, reaction of F* is greatly enhanced by resonances associated with quasi-bound H+HF(v=3, j=2, 3,4) complexes which are nearly degenerate with the F*+H2(v=0, j=0) channel. The potential energy surfaces are new fits to multi-reference, configuration interaction calculations, [5], scaled to reproduce the barrier height and the experimental reaction exothermicity. Fully-quantum, time-independent scattering calculations were done by means of our extensively modified version [1] of the ABC time-dependent, quantum reactive scattering code. [6] The lower the energy, the longer the effective range of the potential, and the more difficult the calculations. [1] M. H. Alexander, D. E. Manolopoulos, and H. J. Werner, J. Chem. Phys. 113, 11084 (2000). [2] L. Che, Z. Ren, X. Wang, W. Dong, et al., Science 317, 1061 (2007). [3] F. Lique, M. H. Alexander, G. Li, H.-J. Werner, S. A. Nizkorodov, W. W. Harper, and D. J. Nesbitt, J. Chem. Phys. 128, 084313 (2008). [4] E. Bodo, F. A. Gianturco, and A. Dalgarno, J. Phys. B 35, 2391 (2002); N. Balakrishnan and A. Dalgarno, Chem. Phys. Lett. 341, 652 (2001). [5] G. Li, H.-J. Werner, F. Lique, and M. H. Alexander, J. Chem. Phys. 127, 174302 (2007). [6] D. Skouteris, J. F. Castillo, and D. E. Manolopoulos, Comput. Phys. Comm. 133, 128 (2000).

13 years, 1 month

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

by Joel Yuen

When: Friday, March 25 at 11:30 AM Where: Mallinckrodt 217 What: David is up for group meeting: "I'll discuss an extension of Time-dependent density functional theory to discrete systems of interacting spins, with the focus on using density functional methods in quantum computation. Most of this work will focus on the anisotropic Heisenberg spin chain with time-dependent local fields, but I will discuss the application of TDDFT to other spin models as well." -- 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

13 years, 1 month

[Aspuru-Guzik group list] 5th School & Workshop on "Time-Dependent Density-Functional Theory: Prospects and Applications"

by Xavier Andrade

Dear all, The application for the Benasque TDDFT School 2012 is open. This is a good opportunity to learn about TDDFT and ab-initio modelling of excited states, both from the theoretical and practical points of view. There is financial support available for US participants. Xavier Summary: This School & Workshop is the fifth of a very successful series that started in 2004. The positive response to this first event, also held in the “Centro de Ciencias de Benasque Pedro Pascual”, from August 28th to September 12th 2004, encouraged the organization of the sequels in the same place with an approximate periodicity of two years (2006, 2008 and 2010). The purpose has in all occasions been to (1) make a very intense introduction to both the theory, the practice, and the numerical implementation of time-dependent density-functional theory (TDDFT), mainly (but not exclusively) oriented to young scientists willing to initiate or strengthen their knowledge and skills on TDDFT, followed by (2) a workshop on the subject in which all the main aspects are to be covered by the leading experts. All the students of the school are expected to participate in the workshop, in order to learn about the state-of-the-art of the subject, after being exposed to the fundamentals. Since TDDFT is a rapidly evolving field of Science, the precise content of both school and workshop have changed over the years – although the format of the events has been largely unaltered. In this occasion, for example, we plan to increase our attention on the implementation of the density- functional based methods on the increasingly parallel (and powerful) high performance computing facilities – the step towards the so-called “petascale” computing. In all occasions there has been a very large number of applicants for the school, that has increased every edition to become more than 150. This is not only a testimony of the strong pulse of the scientific field itself, but also of the good quality of the school. Since we want to maximize the learning experience of the students via a close interaction with the teachers (and also due to the logistic limitations imposed by the hands-on tutorial), the participants of the school will not exceed 50, as it has been in previous editions. The total number of participants in the full School & Workshop has been close to 110 in all occasions. It is worth mentioning that participants came from all over the world, making this series of schools and workshops a truly global event. The quality of the scientific work presented in the first edition prompted the organizers to edit a Springer Lecture Notes book with the contributions of both speakers and teachers of the workshop and the school, respectively. The book was carefully edited to provide a comprehensive survey of the subject (TDDFT and related methods), maintaining a pedagogical style. A copy of this book was then offered to all participants in the 3rd and 4th event, and served as basic course material for the school. In this occasion, a new book is being prepared in advance, and it will be distributed to the participants of this 5th School & Workshop. The need for an update of the text is due to the fast evolving nature of the subject. Centro de Ciencias de Benasque Pedro Pascual (Benasque, Spain; http://benasque.org/) http://benasque.org/2012tddft/ Organizers: E. K. U. Gross, Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D - 06120 Halle, Germany Phone: +49 3455582763 Mail: hardy(a)mpi-halle.de M. A. L. Marques, Laboratoire de Physique de la Matiére Condensé et des Nanostructures (LPMCN) Université Lyon I, UMR CNRS 5586, Bâtiment Brilloin Domaine scientifique de la DOUA, Villeurbanne F-69622, France Mail: marques(a)tddft.org F. Nogueira, Dep. de Física, Faculdade de Ciencias e Tecnologia Universidade de Coimbra and Centro de Física Computacional Rua Larga, 3004-516 Coimbra, Portugal Phone: +351-239410114 Mail: fnog(a)teor.fis.uc.pt http://nautilus.fis.uc.pt/~fnog/ A. Rubio, Dpto. Fisica de Materiales, Facultad de Quimicas U. Pais Vasco, Centro Mixto CSIC-UPV/EHU and Donostia International Physics Center (DIPC) Apdo. 1072, 20018 San Sebastian/Donostia, Spain Phone: +34-943018292 Mail: arubio(a)ehu.es A. Castro Institute for Biocomputation and Physics of Complex Systems (BIFI), Universidad de Zaragoza, Edificio I+D, Calle Mariano Esquillor s/n 50018 Zaragoza, Spain Phone: +34 976761000 ext 5354 Mail: acastro(a)bifi.es Location/Timing: We plan to organize this event at the “Centro de Ciencias de Benasque Pedro Pascual”, Benasque, Spain (http://benasque.org/), from January 4th, 2012 to January 18th, 2012. Benasque is a beautiful town in the heart of the Pyrenees. The school will take place from Janary 4th (Day 0 - arrival of students for the school) to January 13th, and the workshop will start January 13th (arrival of participants to the workshop) and finish on January 18th (departure of all participants). Participants: The call for participation will be mainly directed to students and scientists specialized on computational physics, quantum chemistry and biophysics. We will limit the number of students to the school to 40 and participants to the workshop to less than 100, in order to ensure a maximum interaction between all the scientists participating. Attendance of graduate students and post-docs will be strongly encouraged through the inclusion of short contributed talks and a poster session. Furthermore, we will award to PhD students who present an outstanding poster short oral presentations. Applications/Support: -------------------- All persons who wish to participate should fill out the application form at: http://benasque.org/2012tddft/ In the comments section, please indicate if you wish to participate in the Summer Summer School or in the Workshop (or in both). School only: As we have a very limited number of places for the school, students will be selected from among an open pool of applicants who have demonstrated a strong interest in computational sciences, applied to chemistry, physics, materials science and biology. Therefore, in order that we can make a reasonable selection, we ask that *all* candidates include in the comments section the following information: *) Date of birth, gender *) Motivation/Why they want to come (just a couple of lines is enough) *) What is their current and previous positions (if PhD or Post-doc state your supervisor). We will *not* accept applications that do not include this information. Furthermore, we will give priority to students willing to participate in both the Summer School and the Workshop. We also have a certain number of grants available that cover traveling and part of the stay in Benasque. If you want to apply for a grant, please indicate explicitly that you wish to be supported in the comments section, and explain why (just a couple of lines is enough). For participants coming from the USA, please check the following address for support: http://www.mcc.uiuc.edu/ Tentative program for the School: The school will be attended by a maximum of around 50 students, and will last 9 days, with theoretical sessions (mostly) in the mornings and practical (tutorial) sessions in the afternoons. The theoretical sessions will consist of four 45m lectures (including discussions) per day. The practical sessions will last for 3 hours per day and a computer will be allocated for every two students. This will allow the students to have some time every day for studying and talking to the teachers. The program of the school starts with basic TDDFT, then continues with more complex theoretical and numerical aspects of TDDFT, and ends with an outline of some of its many applications. Basic knowledge on ground state DFT calculations is required. Also during the school we will address other approaches to describe excited state properties based on either man y-body perturbation theory or quantum-chemistry schemes. The preliminary program is: 04/01 a: Registration 05/01 m: TDDFT (2 x 45m, T) Overview of spectroscopies (45m, T) Many-Body - GW (45m, T) a: Introduction to the practical classes Introduction to the codes 06/01 m: Overview of spectroscopies (45m, T) TDDFT (45m, T) Many-Body - GW (45m, T) Many-Body - BSE (45m, T) a: Basic TDDFT code I (3h, P) 07/01 m: TDDFT (45m, T) Overview of spectroscopies (45m, T) Propagation schemes (45m, T) Many-Body - BSE (45m, T) a: Basic TDDFT code II (3h, P) 08/01 m: Advanced TDDFT (45m, T) Models for time-dependent phenomena (45m, T) Overview of spectroscopies (45m, T) TDDFT as a tool in chemistry (45m, T) a: Basic TDDFT code III (3h, T) 09/01 Free day 10/01 m: TDDFT as a tool in chemistry (45m, T) Models for time-dependent phenomena (45m, T) Advanced TDDFT (45m, T) Current DFT (45m, T) a: OCTOPUS I (3h, P) POSTER SESSION 11/01 m: TDDFT as a tool in chemistry (45m, T) Optimal control theory (45m, T) Current DFT (45m, T) Models for time-dependent phenomena (45m, T) a: OCTOPUS II (3h, P) POSTER SESSION 12/01 m: TDDFT vs. Many-Body (45m, T) TDDFT as a tool in chemistry (45m, T) TDDFT as a tool in biophysics (45m, T) Advanced TDDFT (45m, T) a: YAMBO I (3h, P) POSTER SESSION 13/01 m: TDDFT vs. Many-Body (45m, T) Models for time-dependent phenomena (45m, T) TDDFT as a tool in biophysics (45m, T) Current DFT (45m, T) a: YAMBO II (3h, P) Final Remarks Talks on Popular Science Tentative program for the Workshop: The 4 day workshop will start January 14, 2010 in the afternoon and will end January 18 in the morning. It will include both invited talks on key aspects of TDDFT (45m each), contributed talks (30m) and a poster session. The topics will include: * Foundations of TDDFT, new developments and challenges * Experimental challenges * TD-DMFT, optimal control theory and strong laser fields. * Excited state dynamics and chemical reactivity * Molecular Transport, open quantum systems * Applications: nanotubes, quantum dots, nanostructures, solids and surfaces * Biological applications * Computational: Towards Thousands of Atoms The updated program with the list of speakers, both for the School and the Workshop, will be posted in the web page http://benasque.org/2012tddft/. Speakers will be encouraged to present their talks in an informal style, allowing time for discussion. Also, they will be encouraged to be pedagogical during the first half of the talk, due the mixed character of the audience. The time for each talk will be divided into 75% for the presentation plus 25% discussion. The characteristics of the location encourage the scientific discussion beyond the allocated time for the talks: there is ample office space and discussion rooms. In our previous experiences, this fact has contributed considerably to the success of the event. ------------------------ ETSF members mailing list members(a)etsf.eu https://listes-2.sipr.ucl.ac.be/etsf.eu/info/members

13 years, 1 month

[Aspuru-Guzik group list] Responsible Conduct of Research training requirement

by Anna B. Shin

Dear Group, In accordance with federal mandates, the University is now requiring Responsible Conduct of Research (RCR) training. Please register and complete the online RCR training course at https://www.citiprogram.org/rcrpage.asp?language=english&affiliation=100 by Friday, 27 May. Upon completion of the RCR training, I will need a copy of the Completion Report to keep on file. If you have any questions, let me know. Thanks, Anna 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/

13 years, 1 month

[Aspuru-Guzik group list] Special group meeting tomorrow

by J D Whitfield

Hi group, Dr. Qi Wei from Professor Herschbach's lab will giving us a 30-40min talk tomorrow *3/22/2011 at 1:30* in the division room. He'll talk about his recent work with Prof Herschbach analyzing the use of molecules for quantum computing. The abstract is below: *Title: *Entanglement of polar molecules in pendular states *Abstract: *In proposals for quantum computers using arrays of trapped ultracold polar molecules as qubits, a strong external ﬁeld with appreciable gradient is imposed in order to prevent quenching of the dipole moments by rotation and to distinguish among the qubit sites. That ﬁeld induces the molecular dipoles to undergo pendular oscillations, which markedly affect the qubit states and the dipole-dipole interaction. We evaluate entanglement of the pendular qubit states for two linear dipoles, characterized by pairwise concurrence, as a function of the molecular dipole moment and rotational constant, strengths of the external ﬁeld and the dipole-dipole coupling, and ambient temperature. We also evaluate a key frequency shift produced by the dipole-dipole interaction. Under conditions envisioned for the proposed quantum computers, both the concurrence and the key frequency become very small for the ground eigenstate. In principle, such weak entanglement can be sufficient for operation of logic gates, provided the resolution is high enough to detect the frequency shift unambiguously. In practice, however, for many candidate polar molecules it appears a challenging task to attain adequate resolution. Simple approximate formulas ﬁtted to our numerical results are provided from which the concurrence and frequency shift can be obtained in terms of unitless reduced variables. J. D. Whitfield Aspuru-Guzik Group Department of Chemistry and Chemical Biology Harvard University tel: 301-520-7847 web: aspuru.chem.harvard.edu/people/James_Whitfield

13 years, 1 month

[Aspuru-Guzik group list] Fwd: Updated manuscript

by Alan Aspuru-Guzik

Dear Q-Bio'ers Perhaps of interest. 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: Andrew Ringsmuth <a.ringsmuth(a)uq.edu.au> Date: Mon, Mar 21, 2011 at 3:26 AM Subject: Updated manuscript To: alan <alan(a)aspuru.com> Dear Alan, After sending the manuscript earlier, I noticed an error. Please find a corrected version attached. Cheers, Drew. -- Drew Ringsmuth PhD Candidate in biophysics for renewable energy Hankamer and Milburn groups The University of Queensland Australia +61 400 635 623

13 years, 1 month

[Aspuru-Guzik group list] Fwd: MOLCAS post doc

by Mark A. Watson

---------- Forwarded message ---------- From: Roland Lindh <roland.lindh(a)gmail.com> Date: 2011/3/19 Subject: MOLCAS post doc Dear Friends, we have an opening for a post doc in the MOLCAS project starting this fall with the following specifications 1. Knowledge of fine-grain, multi-core parallelization using Fortran and C. 2. Experience with Cuda is a plus. 3. Experience with Molcas is a plus. 4. Ability to use others people codes and communicate with code developers. 5. Time: 1 year plus an optional 1 year 6. Location: Lund and Uppsala University 7. Work scope: parallelization of RASSCF and CASPT2 codes in Molcas. 8. Application projects in photo chemistry or biochemistry.s If you have a candidate have them contact me, please. Thanks! Take care, -r -- -- Dr. Mark A. Watson Aspuru-Guzik Group Harvard University http://aspuru.chem.harvard.edu/

13 years, 1 month

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aspuru-list March 2011