World-First Quantum Computer Simulation Of Chemical Bonds Using Trapped Ions

An international group of researchers has achieved the world’s first multi-qubit demonstration of a quantum chemistry calculation performed on a system of trapped ions, one of the leading hardware platforms in the race to develop a universal quantum computer.

The research, led by University of Sydney physicist Dr Cornelius Hempel, explores a promising pathway for developing effective ways to model chemical bonds and reactions using quantum computers. It is published today in the prestigious Physicial Review X of the American Physical Society.

“Even the largest supercomputers are struggling to model accurately anything but the most basic chemistry. Quantum computers simulating nature, however, unlock a whole new way of understanding matter. They will provide us with a new tool to solve problems in materials science, medicine and industrial chemistry using simulations.”

With quantum computing still in its infancy, it remains unclear exactly what problems these devices will be most effective at solving, but most experts agree that quantum chemistry is going to be one of the first ‘killer apps’ of this emergent technology.

Quantum chemistry is the science of understanding the complicated bonds and reactions of molecules using quantum mechanics. The ‘moving parts’ of anything but the most-simple chemical processes are beyond the capacity of the biggest and fastest supercomputers.

By modelling and understanding these processes using quantum computers, scientists expect to unlock lower-energy pathways for chemical reactions, allowing the design of new catalysts. This will have huge implications for industries, such as the production of fertilisers.

Other possible applications include the development of organic solar cells and better batteries through improved materials and using new insights to design personalised medicines.

Working with colleagues at the Institute for Quantum Optics and Quantum Information in Innsbruck, Austria, Dr Hempel used just four qubits on a 20-qubit device to run algorithms to simulate the energy bonds of molecular hydrogen and lithium hydride.

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