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PNNL Theoretical Chemists Make Quantum Calculation Using Quantum Simulator to Accurately Model Simple Molecules

By IQT News posted 14 Jan 2021

(MirageNews) Theoretical chemists Bo Peng and Karol Kowalski at the Pacific Northwest National Laboratory duo are teaching today’s computers to do the math that will reveal the universe’s subatomic glue, once full-scale quantum computing becomes feasible.
The team recently showed that they could use a mathematical tool called “connected moments,” to greatly reduce the time and calculation costs of conducting one kind of quantum calculation. Using what’s called a quantum simulator, the team showed that they could accurately model simple molecules. This feat, which mathematically describes the energy glue holding together molecules, garnered “editor’s pick” in the Journal of Chemical Physics, signifying its scientific importance.
“We showed that we can use this approach to reduce the complexity of quantum calculations needed to model a chemical system, while also reducing errors,” said Peng. “We see this as a compromise that will allow us to get from what we can do right now with a quantum computer to what will be possible in the near future.”
The published study used IBM’s QISKIT quantum computing software, but work is already under way to extend its use with other quantum computing platforms. Specifically, the research team is working to extend the work to support XACC, an infrastructure developed at Oak Ridge National Laboratory. The XACC software will allow the scientists to take advantage of the fastest, most accurate world-class computers as a quantum-classical computing hybrid.

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