IACS is pleased to announce that the spring IACS Seminars series will begin Friday, Feb. 8, with a presentation on "Exploring Energy Landscapes: >From Molecules to Nanodevices" given by David Wales, University Professor of Chemical Physics at the University of Cambridge.

IACS Seminars will take place on Fridays in room G125 Maxwell Dworkin (33 Oxford St., Cambridge). Lunch is served at 12:30, and the talk begins at 1 pm.

Abstract:
In molecular science, a computational framework for investigating structure, dynamics and thermodynamics can be provided by coarse-graining a potential energy surface into the basins of attraction of local minima. Steps between local minima form the basis for global optimisation and for calculating thermodynamic properties. To treat global dynamics, we must include transition states of the potential energy surface. These link local minima via steepest-descent paths. We may then apply discrete path sampling, which provides access to rate constants for rare events. In large systems the paths between minima with unrelated structures may involve hundreds of stationary points of the potential energy surface. New algorithms have been developed for both geometry optimization and finding connections between distant local minima. Applications will be presented for a range of different examples, including atomic and molecular clusters, biomolecules, condensed matter, and coarse-grained models of mesoscopic structures.

Speaker bio:

David Wales is University Professor of Chemical Physics and Deputy Head of the Department of Chemistry at the University of Cambridge. Author or co-author of 301 research papers and two books, he is interested in energy landscapes and their applications to chemical biology, spectroscopy, clusters, solids and surfaces. Wales earned his bachelor's degree and PhD in chemistry at Cambridge and subsequently conducted postdoctoral research as a Lindemann Trust Fellow, Lloyd's of London Tercentenary Fellow, Royal Society Research Fellow and Research Fellow of Downing College before being named University Lecturer in 1998. He is a Fellow of the Royal Society of Chemistry and winner of the Society's Meldola Medal and Prize. He has been a Visiting Professor at Harvard, the French universities of Paris-Sud, Paul Sabatier and Lyon, and Boston University. He recently chaired the inaugural Energy Landscapes Meeting convened by the European Science Foundation. Homepage: http://www-wales.ch.cam.ac.uk

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The following events during the coming week are also of possible interest:

        --EEHPC@MIT, Friday, Feb. 1              http://meegs.mit.edu/

        --Database Summit, Friday, Feb. 1        http://db.csail.mit.edu/nedbday13/
       
        --Presentation by David Keyes on graduate programs at KAUST, Monday, Feb. 4, noon-2 pm, Maxwell Dworkin G125

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Mark your calendar for the following additional spring seminars:

--Feb. 15: Peter Der Manuelian, Philip J. King professor of Egyptology, Harvard FAS

--Feb. 22: Boyce Griffith, Medicine and Mathematics, Courant Institute, NYU

--March 1: John Quackenbush, professor of computational biology and bioinformatics, Harvard School of Public Health

--March 8: David H. Rogers, computational physical chemist, Sandia National Laboratories

--March 15: Mark Kramer, assistant professor of mathematics, Boston University

--March 29: Jeff Hammerbacher, chief scientist, Cloudera

--April 12: Miriah Meyer, assistant professor, School of Computing/Scientific Computing and Imaging Institute, University of Utah

--April 26: Franziska Michor, associate professor of biostatistics and computational biology, Dana-Farber Cancer Institute

Students interested in these seminars should note that we are launching a new course this semester based on the series: Applied Computation 298r, Interdisciplinary Seminar in Computational Science and Engineering, taught by Efthimios Kaxiras and Daniel Weinstock. The first meeting is Friday, Feb. 1, at noon in Maxwell Dworkin 323.

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Visit http://iacs.seas.harvard.edu/events to subscribe to our Google calendar, manage your subscription to this mailing list, or access video and audio recordings of previous seminars.