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SMTG Webinar February 2023

15 February 2023 16:00-17:30

We are pleased to announce our next Statistical Mechanics and Thermodynamics Group Webinar from the Royal Society of Chemistry. Professor David Wales from the University of Cambridge, UK,  will be our speaker. Attendance is free, but registration is required at: 

We are looking forward to seeing you at the seminar! Also please circulate this information to all who may be interested.
Title: Energy landscapes: Structure, Dynamics, and Thermodynamics

The potential energy landscape provides a conceptual and computational framework for investigating structure, dynamics and thermodynamics in atomic and molecular science.This talk will summarise new approaches for exploring the landscape and predicting emergent properties. The computational energy landscape framework features methodology for global optimisation, enhanced thermodynamic sampling to treat broken ergodicity, and rare event dynamics. Applications will be presented that range from prediction and analysis of high-resolution spectra, to coarse-grained models and design principles for self-assembly of mesoscopic structures, with recent results for landscapes corresponding to quantum computing, path integral representations, and machine learning.

Multifunnel landscapes, associated with multifunctional capabilities, are found to exhibit characteristic features in the heat capacity and first passage time distributions,providing experimental diagnostics of the landscape organisation.

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