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SUMMARY:Harnessing quantum mechanics to predict the properties of material
 s - Benjamin Shi
DTSTART:20240215T183000Z
DTEND:20240215T192000Z
UID:TALK209443@talks.cam.ac.uk
CONTACT:Igor Kavrakov
DESCRIPTION:By solving Schrodinger's equation\, quantum mechanics gives us
  the ability to understand the world directly from first principles. Howev
 er\, solving this equation for technologically relevant materials systems 
 is challenging\, often requiring approximations and powerful supercomputer
 s. In this talk\, I will briefly highlight how computational simulations c
 an help guide the discovery of new important materials\, whether it is new
  life-saving drugs or new catalysts for tackling the climate crisis. In pa
 rticular\, I will showcase my work on implementing more accurate quantum-m
 echanical approximations to study catalyst materials. With this\, we have 
 been able to match experiments on important processes related to the adsor
 ption of carbon monoxide – important for e.g.\, its removal in car exhau
 st engines. This sets the stage for rational design of new catalysts from 
 just the computer!
LOCATION:Richard King room\, Darwin College
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