Format

Send to

Choose Destination
Proc Natl Acad Sci U S A. 2017 Jul 18;114(29):7555-7560. doi: 10.1073/pnas.1619152114. Epub 2017 Jul 3.

Elucidating reaction mechanisms on quantum computers.

Author information

1
Laboratorium für Physikalische Chemie, ETH Zurich, 8093 Zurich, Switzerland.
2
Station Q Quantum Architectures and Computation Group, Microsoft Research, Redmond, WA 98052.
3
Station Q Quantum Architectures and Computation Group, Microsoft Research, Redmond, WA 98052; mtroyer@microsoft.com.
4
Theoretische Physik and Station Q Zurich, ETH Zurich, 8093 Zurich, Switzerland.

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.

KEYWORDS:

quantum algorithms; quantum computing; reaction mechanisms

Supplemental Content

Full text links

Icon for HighWire Icon for PubMed Central
Loading ...
Support Center