Quantum Computing Builds an Impossible Molecule – with Big Implications

A recent paper in the journal Science announced the discovery of a truly new and surprising substance that could have a major impact on our ability to manufacture advanced chemical products. A group of quantum scientists from IBM, the University of Manchester, the University of Oxford, ETH Zurich, EPFL and the University of Regensburg have created and characterized a new molecule unlike any other – with a quirk in its structure that can be turned on and off to change the way electrons flow and change chemical behavior. (Note: IBM is a consulting client of my firm, Moor Insights & Strategy.)

This experiment was not done because of trying to improve an existing molecule. It created a new kind of thing that has never been done, seen or predicted. The molecule’s new chemical formula sounds innocent enough: C13CL2. That means it is made up of 13 carbon atoms and two chlorine atoms. That’s an unusual form of a chemical compound that’s not that unusual. But what C13CL2 does with its electrons is not only amazing, but unlike anything we’ve seen before. And it starts with its unusual topology.

A Molecular Cable With a Twist – Adding 3 More

Topology is a branch of mathematics that studies geometric shapes and surfaces, and it can have important applications for certain types of molecules. The colored circles in the image above represent the physical and mathematical properties of the surface of the Möbius strip, which is applied at the molecular level. To begin describing the topology of this new molecule, imagine following an electron as it moves around a flat circle. After another revolution, you return to where you started. We can call that routine a topologically trivial system.

Now, consider a typical Möbius strip, which only adjusts itself after completing a twist. By tracing the line on the scale, you must circle twice to return to the starting point. Although molecules with a Möbius topology are rare, scientists have been aware of their existence for a long time.

The newly created molecule is more complex than a squiggly Möbius strip. A Möbius half consists of an electronic structure that rotates in a helical path through the molecule. Once an electron makes a complete revolution around the ring, its electron phase changes by 90 degrees; for it to return to its original stage and configuration, it must do four full loops.

Although the half-Möbius body was already known mathematically, before that the idea of ​​a molecule with a half-Möbius topology was not considered.

Building Materials, One Atom at a Time

The C13CL2 molecule was not a natural hazard, and no one stumbled upon it in the corner of the lab. The researchers used IBM superconducting-qubit quantum processors, accessed through the IBM Quantum Platform, to identify the molecule. Specifically, runs of up to 100 qubits were executed on IBM Heron processor hardware located on the IBM Pittsburgh system. The process of creating it is done with very precise voltages in a very high vacuum at near-zero temperature.

Interesting historical connection: One of the technologies that made this discovery possible was the scanning microscope invented at IBM Research Zurich back in 1981. Its inventors, Gerd Binnig and the late Heinrich Rohrer, won the 1986 Nobel Prize in Physics.

The potential energy of the C13CL2 molecule depends on its ability to switch between a right-hand Möbius half, a left-hand Möbius half or a topologically insignificant structure. This allows its topology to be designed, managed and used according to the desired results.

Switchability is an important feature. Materials that can move between topological states on demand can serve as a potential building block for new devices such as quantum sensing devices, chiral sensors, spin filters and more.

The Problem That Charges the Best Classical Computers

Making a molecule was difficult, but understanding why it behaved the way it did was equally difficult. The math was complicated, to say the least. With all the electrons in C13CL2 trapped in that space they are all connected in a mass, exceeding the computing power of any old computer.

As with simulations like these, a quantum computer will soon be the only technology capable of tracking all molecular configurations simultaneously. In this case, the team used a special quantum algorithm called SqDRIFT to simulate the behavior of complex molecules. Algorithms can determine how low energy a molecule has, which is needed to understand things like how chemicals work, how new drugs work and how to make more efficient devices. SqDRIFT allowed the team to explore a computationally efficient space of 2^100, which is not available on any old computer. To put that number in context, if everyone in the world were to use a billion computers, each trying a billion keys per second, it would take a trillion times more than the age of the universe to exhaust those possibilities. (This illustration is from Bruce Schneier in his book Applied cryptography).

Quantum simulations helped reveal that the cause of the unusual topology was the helical pseudo-Jahn-Teller effect. In simple terms, this is a chemical effect that explains why certain molecules become twisted or twisted rather than remaining symmetrical. Quantum computing has also confirmed the prediction of twisted molecular orbitals for electron bonding, which is a half sign of Möbius topology.

What’s Next for Electronics, Drugs and More

Historically, our progress in solid-state chemistry and physics has been steady – and impressive. For example, in the 20th century, we learned how to change the properties of a molecule by exchanging its parts (substituent effects). The 21st century has given us the ability to store information by flipping the magnetic field of electrons (spintronics).

Now, with the creation of C13CL2 half-Möbius, we seem to be entering a new era of engineering in which topology can serve as an additional degree of freedom, which may open a new powerful way to control molecular properties. In other words, this new topology promises to give us powerful, flexible control over how the material behaves.

This development has the potential to affect several key areas. Molecules with a topological state that can be changed if necessary can be the basis of new sets of switches, sensors or information storage media. Even more interesting is the potential impact on drug discovery. Analyzing molecular properties with quantum computing has long been done for that purpose, but the quantum computing simulation pipeline tested at C13CL2 may represent a future process in which new drug candidates can be made at an electronic level with greater reliability than traditional computers. If that’s possible, it could eliminate the years of trial-and-error currently required for drug development.

In short, we can look back on this discovery as a defining moment in the history of quantum computing – one that could eventually change entire industries.

Moor Insights & Strategy provides or has provided paid services to technology companies, such as all technology industry research and analyst firms. These services include research, analysis, consulting, consulting, benchmarking, game discovery and video and audio support. Among the companies mentioned in this article, Moor Insights & Strategy currently has (or has had) a paid business relationship with IBM.