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A Successful Phonon Calculation Within the Quantum Monte Carlo Framework


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Phonon dispersion of diamond calculated at the variational Monte Carlo level by TurboRVB Image.

An international team of scientists has enhanced quantum Monte Carlo computation speeds based on error reduction.

Credit: Kousuke Nakano/JAIST

An international team of scientists has enhanced quantum Monte Carlo (QMC) computation speeds based on error reduction, and conducted proof-of-concept calculations for a periodic solid.

They found this method can lower statistical error in atomic-force evaluation by two orders of magnitude, and accelerate computation 10,000-fold.

The researchers used the technique to calculate the atomic vibrations of diamond on the Japan Advanced Institute of Science and Technology (JAIST)'s Cray-XC40 T computer, and the results were consistent with experimental values.

JAIST's Kousuke Nakano said, "The drastic reduction in computational time will greatly expand the range of QMC calculations and enable highly accurate prediction of atomic properties of materials that have been difficult to handle."

From Japan Advanced Institute of Science and Technology
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Abstracts Copyright © 2021 SmithBucklin, Washington, DC, USA


 

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