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From Green Tea to Snow Crystals: Understanding Complex Systems with the Aid of Supercomputers

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Abstract:

Atoms, composed of nuclei and electrons, are the constituents of both living and non-living matter. They can assemble and disassemble in a huge variety of ways, guided by the laws of (quantum) physics, to create complex materials and biomolecules. In principle, we can write down the mathematical equations that describe precisely atoms' behaviour, but in practice we cannot solve them except in simple cases. However the availability of increasingly powerful computers and some imaginative tricks of the trade allow us to monitor the dynamics of atoms in complex systems as they interact, rearrange and react to external stimuli (such as light, pressure or the binding of a drug), or to the presence of anomalies (such as defects or mutations).

Professor Molteni will discuss the challenges and opportunities for investigating the complexity of matter at the electronic and atomic level with computational methods, which can be used to explore many different situations. She will illustrate this with a series of examples, including nanocrystals that change shape and structure in response to pressure, ice crystals that grow differently depending on temperature, neuroreceptors involved in the communication between neurons in the brain, light-activated switches that allow us to see and sense the environment, and the polyphenols of green tea that may help regulate heart contractions.

Carla Molteni is a Professor of Physics at King's College London and co-director of the London Thomas Young Centre for the Theory and Simulation of Materials. She is a theoretical/computational condensed matter physicist, working at the interface of physics with chemistry, materials science and biology. In her research, she designs computer experiments to elucidate and predict complex processes in materials and biomolecules at the electronic and atomic level. She holds a Masters and a PhD in Physics from the University of Milan and, before joining King's, worked at the Cavendish Laboratory in Cambridge and at the Max Planck Institut fuer Festkoerperforschung in Stuttgart (Germany).

The seminar will take place virtually on MS Teams from 2pm-3pm. Please register here: https://warwick.ac.uk/fac/sci/hetsys/events/keynote25march2021/. We will then send out a calendar entry with the Teams link for you to join. If you have any questions, please email hetsys@warwick.ac.uk.

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