Harnessing quantum mechanics to predict the properties of materials

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• Benjamin Shi
• Thursday 15 February 2024, 18:30-19:20
• Richard King room, Darwin College.

If you have a question about this talk, please contact Igor Kavrakov.

By solving Schrodinger’s equation, quantum mechanics gives us the ability to understand the world directly from first principles. However, solving this equation for technologically relevant materials systems is challenging, often requiring approximations and powerful supercomputers. In this talk, I will briefly highlight how computational simulations can help guide the discovery of new important materials, whether it is new life-saving drugs or new catalysts for tackling the climate crisis. In particular, I will showcase my work on implementing more accurate quantum-mechanical approximations to study catalyst materials. With this, we have been able to match experiments on important processes related to the adsorption of carbon monoxide – important for e.g., its removal in car exhaust engines. This sets the stage for rational design of new catalysts from just the computer!

This talk is part of the Darwin College Science Seminars series.

This talk is included in these lists:

• AUB_Cambridge Seminars
• All Talks (aka the CURE list)
• Centre for Health Leadership and Enterprise
• Chris Davis' list
• Darwin College Research Talks
• Darwin College Science Seminars
• Darwin Lectures and Seminars
• Guy Emerson's list
• Interested Talks
• Neurons, Fake News, DNA and your iPhone: The Mathematics of Information
• Richard King room, Darwin College
• custom

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