For the first time, researchers at the University of Sydney have performed a quantum simulation of chemical dynamics with real molecules.
According to the academic organisation, the findings could transform medicine by facilitating the simulation of chemical reactions and chemical dynamics in any situation where light is involved.
The findings, which are published in the Journal of the American Chemical Society, are particularly interesting for those working in the field of skin cancer, as it is now possible to predict how molecules will behave when excited by light.
Understanding in real time how atoms interact to form new compounds or interact with light has long been expected as a potential application of quantum technology, with quantum chemist Professor Ivan Kassal and Physics Horizon Fellow Dr Tingrei Tan, proving it is possible using a quantum machine.
The work leverages a novel, highly resource-efficient encoding scheme implemented on a trapped-ion quantum computer in the University of Sydney Nanoscience Hub, with implications that could help transform medicine, energy and materials science.
Extending the use of quantum computers
Until now, quantum computers have been limited to calculating static properties of molecules – such as their energies – leaving the dynamic, time-evolving processes largely inaccessible given their complexity.
However, this research pushes the frontier by simulating how molecules behave when excited by light – a process involving ultrafast electronic and vibrational changes that classical computers struggle to model accurately or efficiently.
“Our new approach allows us to simulate the full dynamics of an interaction between light and chemical bonds. It’s like understanding the position and energy of the mountain hiker at any time point of their journey through the mountains," noted Professor Kassal from the University of Sydney Nano Institute and School of Chemistry.
Future applications of this approach are in simulating chemical reactions and chemical dynamics in any situation where light is involved. This includes photosynthesis, DNA damage by UV, photodynamic therapies and cancer research, designing sunscreen or for improved solar energy systems.
Dr Tan said: “In all these cases, the ultrafast photo-induced dynamics are poorly understood. Having accurate simulation tools will accelerate the discovery of new materials, drugs, or other photoactive molecules.”
“It is possible to simulate the interactions for these particular molecules using classical supercomputers. But more complex molecules will beyond their capabilities. Quantum tech will be able to simulate such complexity that is beyond all classical capability.”
“Performing the same simulation using a more conventional approach in quantum computing would require 11 perfect qubits and 300,000 flawless entangling gates. Our approach is about a million times more resource-efficient, enabling complex chemical dynamics to be studied with far fewer resources than previously thought possible," he added.
According to the pair, a better grasp of ultrafast photo-induced processes could accelerate the discovery of new drugs, improve the design of energy-efficient solar cells and contribute to the development of photo-active materials.