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Sampling the Energy Landscape: Thermodynamics and Rates

Thursday 13th March 2008, 16:15-17:15, Physics Lecture Theatre

Dr. David Wales (Cambridge University) will lead this talk on thermodynamics and kinetics

Staionary points of the potential energy surface provide a natural way to coarse-grain calculations of thermodynamics and kinetics. Thermodynamic properties can be obtained from samples of local minima using the basin-sampling approach and kinetic information can be extracted if the samples are extended to include transition rates

Since the number of stationary points grows exponentially with system size a sampling scheme is required to produce representative pathways. New algorithms have been developed for both geometry optimisation and making connections between distant local minima, which have enabled rates to be calclulated for a wide variety of systems

Attendance is free of charge - Refreshments provided

Contact: Jeremy Ireland - jeremy.ireland@warwick.ac.uk for further information