31 Jan
2013
31 Jan
'13
2:54 p.m.
Dear friends,
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
***********
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
***********
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.
**********
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.
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