Scientists Use Quantum Tech to Simulate Real-Time Molecular Reactions for the First Time

In a major scientific milestone, researchers at the University of Sydney have, for the first time, used a quantum computer to simulate the real-time chemical behavior of actual molecules. This groundbreaking achievement brings scientists closer to harnessing quantum computing’s potential to reveal how atoms form new compounds or respond to light—crucial insights for fields like medicine, energy, and materials science.

Figure 1. Inside the Trapped-Ion Quantum Computer

Led by quantum chemist Professor Ivan Kassal and Physics Horizon Fellow Dr. Tingrei Tan, the experiment took place using just a single trapped ion inside the University’s Nanoscience Hub. Until now, quantum computers have mainly been used to calculate static molecular properties, such as energy levels. Simulating dynamic, time-based changes in molecules remained out of reach due to their complexity—especially when light is involved. Figure 1 shows Inside the Trapped-Ion Quantum Computer.

This study breaks that barrier by successfully modeling how molecules behave when exposed to light, capturing rapid electronic and vibrational shifts that are nearly impossible for classical computers to simulate with precision or speed.

Kassal illustrated the challenge with a metaphor:

“Knowing your starting point, destination, and elevation change is not the same as knowing your exact path. Our method allows us to track the molecular 'hiker' in real time throughout the journey.”

A Breakthrough for Light-Based Chemistry

This new method enables detailed simulations of chemical reactions influenced by light. Potential applications include understanding how photosynthesis works, how UV light damages DNA, and improving technologies like photodynamic cancer therapies, sunscreens, and solar panels.

By better understanding ultrafast photo-induced reactions, scientists can accelerate drug discovery, improve solar energy devices, and design more advanced photoactive materials.

Efficiency on an Unprecedented Scale

Unlike previous studies that relied on abstract models, this research uses actual molecular systems, proving the method’s real-world applicability. Even more impressive is the resource efficiency: the team achieved their results using an analog quantum simulation with just one trapped ion.

“Replicating this using conventional digital quantum computers would require 11 perfect qubits and 300,000 error-free entangling gates,” Kassal explained. “Our method is about a million times more efficient, showing that complex chemical reactions can be modeled with far fewer quantum resources than previously believed.”

Reference:

1. https://interestingengineering.com/science/quantum-simulates-real-molecules

Cite this article:

Keerthana S (2025), Scientists Accomplish World’s First Real-Time Molecular Reaction Using Quantum Technology, AnaTechMaz, pp.241