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Engineered quantum molecular systems

Engineering better molecular materials using quantum science
Quantum mechanics holds molecules together, but quantumness quickly fades in intermolecular process.

Quantum phenomena can be critical in molecular processes, including energy and charge transport, which underpin photosynthesis, solar cells, combustion, corrosion, batteries, and molecular electronics.

We have developed multiple techniques for better modelling quantum effects in molecular systems. For example, we have shown that quantum coherence can enhance light harvesting, even in incoherent sunlight, and have identified the most statistically significant coherent enhancement reported in a photosynthetic complex so far. We are currently extending our techniques in order to directly demonstrate quantum effects in a broad range of molecular assemblies, from simple model systems to photosynthetic reaction centres, organic solar cells, and metal-organic frameworks. Our aim is to convert fundamental observations about quantum coherence, disorder, and noise into principles for systematic molecular engineering.

Quantum calculations of chemical and physical properties, such as molecular energies or reaction rates, become rapidly more difficult as the system size increases. The fundamental obstacle is the presence of entanglement, which is difficult to represent on a classical computer.

A natural solution is to use a controllable quantum process to simulate another one. We have developed a suite of quantum methods for chemical problems, from simulating chemical reactions to predicting properties like the dipole moment. Our proposals have been implemented experimentally on small scales, including the first calculation of molecular energies on a quantum computer.

We also work on quantum simulators – devices purpose-built to simulate a target quantum system. We have contributed to the development of quantum simulators that were the first to demonstrate partially coherent quantum walks, topologically protected bound states, and environment-assisted quantum transport (which we previously described in the context of photosynthetic energy transport).

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Quantum science

The quantum era is upon us

Building a quantum computer is one of the grand challenges of the 21st century. Only through national and global cooperation in quantum science will we deliver useful quantum machines.

Ivan Kassal

Westpac Bicentennial Foundation Research Fellow (Research Only)
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  • +61 2 9351 3329
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  • School of Chemistry F11
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