Wednesday, 6 November 2024 11:00am – 12:00pm

This seminar will be delivered in Lecture Theatre 4

Speaker: Ivan Kassal

Host: Dr Kaye Kang

Title: Simulating Chemistry on Quantum Computers

Abstract: The ultimate goal of computational chemistry is to be able to calculate the properties of any molecule, material, or chemical reaction on a computer, and by doing so reduce the need for experimental trial and error. The chief obstacle facing this research programme is that the computational resources currently required for the most accurate calculations grow rapidly with the size of the system being simulated, a problem that arises because of the difficulty of representing the full quantum-mechanical motion of electrons and nuclei on conventional computers.

In this talk, I will explain the power of quantum computers to solve this problem, allowing chemical simulations that are exponentially faster than what is possible currently. Their fundamental advantage is being able to natively represent quantum states, allowing for more efficient storage and manipulation of chemical information. As a result, chemistry and materials science are considered to be the killer app for quantum computers, the first real-world problem at which quantum computers are expected to outperform conventional ones.

I will also discuss my group’s recent results on using analog quantum simulators to bring forward useful quantum computing for chemistry through orders-of-magnitude reductions in quantum resources compared to conventional quantum algorithms. We have shown how to perform fully nonadiabatic simulations of chemical dynamics using trapped-ion quantum computers by exploiting the otherwise-unused motion of the trapped ions to represent the motion of the nuclei. In particular, this works has led to the first simulation of a chemical reaction on any quantum computer.