Bringing Molecules to Life on a Quantum Computer

Vanessa Olaya Agudelo first encountered quantum mechanics as an undergraduate in Colombia. “It was a real challenge,” she recalls. “What really helped me understand the fundamentals was seeing how the concepts connected to atoms and molecular systems — those were always the examples used to apply the new ideas.”

For her undergraduate thesis, she began simulating small molecules in optical lattices — highly controllable systems that allowed her to test quantum concepts. She continued this work in her Master’s, exploring how small molecules interact with other particles. 

When it came to her PhD, Vanessa wanted to tackle problems with more tangible applications. “I didn’t want to leave quantum mechanics behind, but I wanted to combine it with chemistry and work directly with experimentalists,” she says.

This led her to the University of Sydney, where she is supervised by Professor Ivan Kassal and supported by a Sydney Quantum Academy PhD Scholarship. She now tackles one of chemistry’s biggest challenges: simulating what happens when molecules absorb light, a process that unfolds in femtoseconds (a millionth of a billionth of a second). These ultrafast events drive photosynthesis in plants, cause DNA damage from sunlight, and underpin technologies like solar cells and light-based cancer therapies.

A quantum leap for chemistry

To tackle this problem, Vanessa maps chemical systems onto a mixed-qudit-boson (MQB) quantum simulator — a device that uses trapped ions to replicate molecular vibrations - to study ultrafast molecular processes.  “Because a quantum computer is itself a quantum system, mapping chemical dynamics onto it comes more naturally. Unlike classical methods, we don’t need complex encodings or special mathematical tricks — the simulation flows more directly.”

For Vanessa, the next step is scaling up these simulations — screening more complex molecules under different environmental conditions.

From theory to practice

Although her research is largely theoretical, Vanessa thrives on collaboration with experimentalists. Early in her PhD, she engineered potential energy surfaces using a trapped ion and reconstructed the full wavefunction exactly as predicted.

“It was thrilling,” she recalls. “The most exciting part is knowing that our theoretical results can be implemented by experimental teams. Seeing your predictions confirmed in the lab is incredibly motivating.”

Advice for Aspiring Quantum Researchers

“Now is the best time to start a career in quantum technologies,” Vanessa encourages. “It’s not as scary as it might seem.”

Being part of the Sydney Quantum Academy has shaped her perspective on her career and the vast range of opportunities in quantum research. “It’s not just chemistry. Quantum technologies can be applied to so many industries, and being part of this community opens your eyes to what’s possible.”

Looking ahead

Vanessa is inspired by what quantum simulation can achieve. “Quantum computing allows us to tackle long-standing, complex problems in chemistry with creative solutions. That’s what keeps me excited every day.”

Explaining her research in simple terms, she says, “I make small particles interact with light, so they behave like molecules.”

Want to pursue a quantum PhD? 

Applications for PhD Scholarships are open till 8 October 2025. These scholarships support talented students to pursue cutting-edge quantum research at leading Australian universities and join a vibrant community of innovators shaping the future of quantum technology. Find out more about our PhD scholarship programs. Or search through the more than 100 SQA scientists and engineers working on quantum technologies in Sydney who are available to supervise PhD students.

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