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Toward a quantum computer that calculates molecular energy

By IQT News posted 17 Mar 2022

(Phys.org) Researchers have unveiled an algorithm that reduces the statistical errors, or noise, produced by quantum bits, or qubits, in crunching chemistry equations.
Developed by Columbia chemistry professor David Reichman and postdoc Joonho Lee with researchers at Google Quantum AI, the algorithm uses up to 16 qubits on Sycamore, Google’s 53-qubit computer, to calculate ground state energy, the lowest energy state of a molecule. “These are the largest quantum chemistry calculations that have ever been done on a real quantum device,” Reichman said.
The ability to accurately calculate ground state energy, will enable chemists to develop new materials, said Lee, who is also a visiting researcher at Google Quantum AI. The algorithm could be used to design materials to speed up nitrogen fixation for farming and hydrolysis for making clean energy, among other sustainability goals, he said.
The algorithm uses a quantum Monte Carlo, a system of methods for calculating probabilities when there are a large number of random, unknown variables at play, like in a game of roulette. Here, the researchers used their algorithm to determine the ground state energy of three molecules: heliocide (H4), using eight qubits for the calculation; molecular nitrogen (N2), using 12 qubits; and solid diamond, using 16 qubits.
The hybrid classical-quantum calculations in this new work were found to be as accurate as some of the best classical methods. This suggests that problems could be solved more accurately and/or quickly with a quantum computer than without—a key milestone for quantum computing. Lee and his colleagues will continue to tweak their algorithm to make it more efficient, while engineers work to build better quantum hardware.
“The feasibility of solving larger and more challenging chemical problems will only increase with time,” Lee said. “This gives us hope that quantum technologies that are being developed will be practically useful.”

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