Time: 4:30 p.m.
Place: UHW 11/1102
David Wales, Department of Chemistry, University of Cambridge, Cambridge, United Kingdom
Coarse-graining the potential energy surface into the basins of attraction of local
minima provides a computational framework for investigating structure, dynamics
and thermodynamics in molecular science. Steps between local minima form the
basis for global optimisation via basin-hopping and for calculating thermodynamic
properties using the superposition approach and basin-sampling. To treat global
dynamics we must include transition states of the potential energy surface, which
link local minima via steepest-descent paths. We may then apply the discrete path
sampling method, 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 optimisation and finding
connections between distant local minima, which allow us to treat such systems. A
graph transformation approach enables rate constants and committor probabilities
to be extracted from kinetic transition networks containing over a million states.
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.
D.J. Wales, Curr. Op. Struct. Biol., 20, 3-10 (2010)
D.J. Wales, J. Chem. Phys., 130, 204111 (2009)
B. Strodel and D.J. Wales, Chem. Phys. Lett., 466, 105-115 (2008)
D.J. Wales and T.V. Bogdan, J. Phys. Chem. B, 110, 20765-20776 (2006)
D.J. Wales, Int. Rev. Phys. Chem., 25, 237-282 (2006)
D.J. Wales, "Energy Landscapes", Cambridge University Press, Cambridge, 2003