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J Phys Chem Lett. 2014 Dec 18;5(24):4368-80. doi: 10.1021/jz501649m. Epub 2014 Dec 8.

Exploiting Locality in Quantum Computation for Quantum Chemistry.

Author information

1
†Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, United States.
2
‡Department of Physics, Haverford College, Haverford, Pennsylvania 19041, United States.

Abstract

Accurate prediction of chemical and material properties from first-principles quantum chemistry is a challenging task on traditional computers. Recent developments in quantum computation offer a route toward highly accurate solutions with polynomial cost; however, this solution still carries a large overhead. In this Perspective, we aim to bring together known results about the locality of physical interactions from quantum chemistry with ideas from quantum computation. We show that the utilization of spatial locality combined with the Bravyi-Kitaev transformation offers an improvement in the scaling of known quantum algorithms for quantum chemistry and provides numerical examples to help illustrate this point. We combine these developments to improve the outlook for the future of quantum chemistry on quantum computers.

PMID:
26273989
DOI:
10.1021/jz501649m

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