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SUMMARY:Energy Landscapes of clusters\, glasses\, and biomolecules - David
  Wales (Dept. Chemistry\, University of Cambridge)
DTSTART:20091019T150000Z
DTEND:20091019T160000Z
UID:TALK18626@talks.cam.ac.uk
CONTACT:Ian Farnan
DESCRIPTION:Coarse-graining the potential energy surface into the basins o
 f\nattraction of local minima\, provides a computational framework for\nin
 vestigating structure\, dynamics and thermodynamics in molecular\nscience 
 and condensed matter. Steps between local minima form the basis\nfor globa
 l optimisation via basin-hopping and for calculating\nthermodynamic proper
 ties using the superposition approach and\nbasin-sampling. To treat global
  dynamics we must include transition\nstates of the potential energy surfa
 ce\, which link local minima via\nsteepest-descent paths. We may then appl
 y the discrete path sampling\nmethod\, which provides access to rate const
 ants for rare events. In\nlarge systems the paths between minima with unre
 lated structures may\ninvolve hundreds of stationary points of the potenti
 al energy surface.\nNew algorithms have been developed for both geometry o
 ptimisation and\nmaking connections between distant local minima\, which a
 llow us to treat\nsuch systems. Applications will be presented for a wide 
 variety of\natomic and molecular clusters\, glass-formers and biomolecules
 .
LOCATION:Harker 2 lecture room\, Department of Earth Sciences\, Downing Si
 te
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