Quantum Computing for Molecular Energy Simulations

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Quantum Computing for Molecular Energy Simulations

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dc.contributor.author Biamonte, Jacob
dc.contributor.author Whitfield, James D.
dc.contributor.author Aspuru-Guzik, Alan
dc.date.accessioned 2011-02-22T20:42:56Z
dc.date.issued 2010
dc.identifier.citation Whitfield, James D., Jacob Biamonte, and Alán Aspuru-Guzik. 2010. Quantum computing for molecular energy simulations. Preprint, Dept. of Chemistry and Chemical Biology, Harvard University. en_US
dc.identifier.uri http://nrs.harvard.edu/urn-3:HUL.InstRepos:4729488
dc.description.abstract Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient methods for the exact simulation of quantum systems on classical computers presents a limitation of current computational approaches. We report, in detail, how a set of pre-computed molecular integrals can be used to explicitly create a quantum circuit, i.e. a sequence of elementary quantum operations, that, when run on a quantum computer, to obtain the energy of a molecular system with fixed nuclear geometry using the quantum phase estimation algorithm. We extend several known results related to this idea and discuss the adiabatic state preparation procedure for preparing the input states used in the algorithm. With current and near future quantum devices in mind, we provide a complete example using the hydrogen molecule, of how a chemical Hamiltonian can be simulated using a quantum computer. en_US
dc.description.sponsorship Chemistry and Chemical Biology en_US
dc.language.iso en_US en_US
dc.relation.isversionof http://arxiv.org/abs/1001.3855v2 en_US
dash.license OAP
dc.subject electronic structure en_US
dc.subject quantum computing en_US
dc.title Quantum Computing for Molecular Energy Simulations en_US
dc.type Journal Article en_US
dc.description.version Author's Original en_US
dash.depositing.author Aspuru-Guzik, Alan
dc.date.available 2011-02-22T20:42:56Z

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  • FAS Scholarly Articles [7374]
    Peer reviewed scholarly articles from the Faculty of Arts and Sciences of Harvard University

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