Scientists create unique new molecule, as verified by quantum computing
Simulation would have been impossible using classical computing alone, IBM
Scientists from the universities of Manchester, Oxford, Regensburg and Lausanne together with researchers IBM Research Europe have succeeded in creating a novel molecule and verifying and modelling its structure using a quantum computer.
The new synthetic molecule, C₁₃Cl₂, is unique in that it adopts a “half‑Möbius” structure in which the electron orbitals are twisted through 90 degrees, something that hasn’t been achieved before.
As described in a paper published in Science, the molecule was constructed at IBM Research Europe, Zurich, by removing chlorine atoms one by one from a fully chlorinated carbon ring (C₁₃Cl₁₀) using a scanning tunnelling microscope (STM) until just two remained.
Once the chlorine atoms had been removed, the new molecule was found to switch between different electronic and geometric configurations depending on the voltage applied, one being the half‑Möbius structure.
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Verifying these complex configurations is beyond the capabilities of classical computers alone. Instead, the researchers simulated them using 72 qubits of an IBM quantum computer in what they describe as “one of the largest sample-based calculations to date.”
According to IBM: “Using SqDRIFT, a sample-based quantum diagonalisation algorithm run on a quantum-centric supercomputer, the team explored an active space far beyond what brute-force classical diagonalisation could directly access.”
Quantum computing allows representation of quantum mechanical behaviour directly, at the molecular scale, to produce scientific insight that is otherwise out of reach.
SqDRIFT is not a replacement for classical computing, but rather a complement, the company says. As quantum computers improve in scale, performance and stability, such hybrids are likely to find many more uses in the study of matter at the subatomic scale.
“Quantum hardware enables fast and scalable modelling of topologically non-trivial systems challenging for standard electronic structure methods,” the paper concludes.
“Building on the half-Möbius topology, more complex molecules and molecular networks with braiding of connectivity and topology that might even be switchable, can be envisioned.”
As quantum computers find more use cases and attract more investment, Q-Day – when a quantum computer will be able to break commonly used encryption – draws ever closer. Join us in London for the Computing Security Leaders Summit on 26th March, when we’ll be looking at what organisations need to know.