Quantum tech breakthrough shows how real molecules react to light—opening doors to better drugs, solar cells, and more.
In a breakthrough, researchers at the University of Sydney have, for the first time, used a quantum computer to simulate the real-time chemical dynamics of actual molecules.This milestone marks a crucial step toward realizing one of quantum computing ’s most promising applications — unraveling how atoms interact to form new compounds or interact with light.
The achievement, led by quantum chemist Professor Ivan Kassal and Physics Horizon Fellow Dr Tingrei Tan, brings us closer to quantum-powered advances that may transform medicine, energy and materials science — all with just a single trapped ion inside the University of Sydney’s Nanoscience Hub.Until now, quantum computers have primarily been used to calculate static properties of molecules, like their energy levels, while the dynamic, time-dependent behaviors remained out of reach due to their complexity.This latest research breaks new ground by simulating how molecules respond when exposed to light, capturing ultrafast electronic and vibrational changes that are notoriously difficult for classical computers to model with precision or speed.Kassal compared this to mountain hiking.“It is one thing to understand your starting point, your end point, and how high you’ll need to climb. But this doesn’t help you understand the path you will take,” he said in a press release.“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.”A leap for light-driven scienceThis approach opens the door to simulating chemical reactions and dynamics in any scenario involving light. Potential applications span a wide range, including understanding photosynthesis and UV-induced DNA damage, advancing photodynamic cancer therapies, improving sunscreen formulations, and enhancing solar energy technologies.For instance, 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 innovative photo-active materials.Professor Ivan Kassal and Dr Tingrei Tan in front of the quantum computer used in the experiment. University of Sydney“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,” Tan said.The study builds on a 2023 research in which the scientists simulated abstract generic quantum dynamics by slowing the process down a factor of 100 billion times.“We have taken that study and applied its approach to the dynamics of three different molecules after they’ve absorbed light. It is possible to simulate the interactions for these particular molecules using classical supercomputers,” Tan said.“But more complex molecules will go beyond their capabilities. Quantum tech will be able to simulate such complexity that is beyond all classical capabilities.Real molecules, real impactUnlike previous efforts, including the team’s own earlier work that focused on abstract dynamical models, this study simulates real molecules, proving the method’s ability to replicate genuine chemical processes.In this case, the researchers modeled how light interacts with molecules such as allene , butatriene , and pyrazine .What makes this feat truly remarkable is the efficiency of the technique. The team used an analog quantum simulation powered by just a single trapped ion — a tiny fraction of the resources typically required by conventional digital quantum computers.“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,” Kassal said.The findings have been published in the Journal of the American Chemical Society.
Chemical Dynamics Drug Discovery Light Interaction Photoactive Materials Quantum Computing Real Molecules Solar Energy Trapped Ion Ultrafast Simulation
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