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Elucidating reaction mechanisms on quantum computers.

ABSTRACT: With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.

SUBMITTER: Reiher M

PROVIDER: S-EPMC5530650 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature

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Elucidating reaction mechanisms on quantum computers.

Reiher Markus M Wiebe Nathan N Svore Krysta M KM Wecker Dave D Troyer Matthias M

Proceedings of the National Academy of Sciences of the United States of America 20170703 29

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significant ...[more]

PMID: 28674011

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