Quantum Computers: Helping Molecular Modeling Achieve a New Level of Accuracy

IEEE Computer Society Team
Published 08/11/2021
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Quantum computing helps molecular modelingIn recent years, quantum computing has become a hot topic in the scientific community, with quantum computers being heralded as the next step in technological evolution. A quantum computer is different from a traditional binary system because it can store and process information in quantum bits (qubits) instead of binary digits (bits). This allows quantum computers to simulate chemical data more accurately than any other machine before it.

Quantum computers will help molecular modelers achieve new levels of accuracy, reducing their dependence on serendipity and unlocking new discoveries such as that of Jeanette M. Garcia, a senior manager for the Quantum Application, Algorithms and Theory team at IBM Research.


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Quantum computing remaking chemistry

In her recent article, “How Quantum Computing Could Remake Chemistry,” published on Scientific American, Jeanette shares a story from 2012 where one of her experiments went awry. She thought she was mixing chemicals that would create a known material. “The goal was to replace one of the usual ingredients with a version derived from plastic waste, in an effort to increase the sustainability of strong plastics called thermoset polymers.” Instead, a plastic formed that was so hard she had to break the beaker in order to remove it.

Jeanette goes on to say she diluted the plastic in an acid overnight and caused it to revert back to its previous materials. Because she did not rush to call this a failed experiment, Jeanette discovered a new class of recyclable thermoset polymers. As she says, “it was a scientific fortuity.”

She now has a new goal to push the field of chemistry beyond the constraints of “luck,” and gain a high level of confidence in understanding the energetics of chemical reactions. Currently, computers are unable to model the complexities of these chemical reactions with the degree of accuracy needed for the next generation of discoveries.




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Pushing chemistry into the future

Quantum computers offer the most promise in delivering the most efficient and accurate computations of quantum behavior of electrons. “Quantum computers can take advantage of quantum phenomena such as entanglement to describe electron-electron interactions without approximations—offering the possibility of models that will provide clearer pathways to discovery than we have now.”

The next generation of chemists coming out of graduate school have a level of data fluency unheard of even 20 years ago. However, computing scientists recognize the constraints of classically built computers render this fluency inert as they cannot even handle the complexity of common substances such as caffeine.

Continue reading how Jeanette is laying the groundwork to “explore a variety of reaction pathways” by using calculations made by quantum computers in her article,  “How Quantum Computing Could Remake Chemistry” first published on Scientific American.


Ready for more quantum computing?

Consider joining IEEE Quantum Week. The IEEE International Conference on Quantum Computing and Engineering (QCE) aims to bridge the gap between the science of quantum computing and the development of an industry surrounding it. This virtual conference will take place 18 – 22 October, 2021.

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