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Bayesian Quantum Algorithm Directly Calculates Energy Difference of Atom, Molecule


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The phase difference between |0?|?? and exp(-iEt)|1?|?? affords the total energy E.

By avoiding the need to calculate the total molecular energies, the algorithm is expected to be applied not only to quantum chemical calculations, but also to various physical and mathematical problems that are intractable with current classical computers.

Credit: K. Sugisaki et al

Researchers at Japan's Osaka City University (OCU) have designed a quantum algorithm that directly calculates the energy difference of atoms or molecules.

The Bayesian phase difference estimation (BPDE) algorithm tracks the evolution of the energy difference rather than the difference in total energies.

The BPDE algorithm is more versatile than a previous quantum algorithm that directly calculated the energy difference between electronic states with differing spin quantum numbers.

OCU's Takeji Takui said, "We emphasize that the algorithm follows the evolution of the energy difference over time, which is less prone to noise than individually calculating the total energy of an atom or molecule. Thus, the algorithm suits the need for chemistry problems which require precise accuracy in energy."

From Osaka City University (Japan)
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Abstracts Copyright © 2021 SmithBucklin, Washington, DC, USA


 

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