Events in MathSys and Complexity Science
This is a calendar page detailing events within the MathSys CDT. It also acts as a booking diary for the Seminar Room D1.07. To book D1.07 please email Sheetal.Sharma@warwick.ac.uk
Please note that your event booking is for D1.07 only. The adjacent common room is a private area for the MathSys Centre that cannot used as part of your booking.
MathSys CDT events have priority for D1.07 room bookings.
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Complexity Forum: Sridhar Neelamraju (University of Southampton)
Exploring the potential energy landscapes of molecules and crystals.
Understanding the relationship between the potential energy surface, or energy landscape, and the dynamics of a molecular or crystalline system is still a major research effort in chemical physics. It has been argued that it is the energy landscape which differentiates those model polypeptides that are able to fold rapidly to a unique native structure from those that get stuck in mis-folded states, for e.g.
Here, I describe two strategies to extrapolate various facets of the potential energy landscape for molecules and crystals: 1) A combination of simulated annealing and the threshold algorithm to estimate size of energetic basins and transition regions based on an analysis of probability flows among local minima and 2) A combination of the Basin-Hopping and Nudged Elastic Band calculations to construct a database of connected stationary points that defines a given molecular system.