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dc.contributor.authorWhitfield, James D.
dc.contributor.authorBiamonte, Jacob
dc.contributor.authorAspuru-Guzik, Alan
dc.date.accessioned2011-02-22T20:42:56Z
dc.date.issued2010
dc.identifier.citationWhitfield, 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.urihttp://nrs.harvard.edu/urn-3:HUL.InstRepos:4729488
dc.description.abstractOver 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.sponsorshipChemistry and Chemical Biologyen_US
dc.language.isoen_USen_US
dc.relation.isversionofhttp://arxiv.org/abs/1001.3855v2en_US
dash.licenseOAP
dc.subjectelectronic structureen_US
dc.subjectquantum computingen_US
dc.titleQuantum Computing for Molecular Energy Simulationsen_US
dc.typeJournal Articleen_US
dc.description.versionAuthor's Originalen_US
dash.depositing.authorAspuru-Guzik, Alan
dc.date.available2011-02-22T20:42:56Z
dash.contributor.affiliatedWhitfield, James D.
dash.contributor.affiliatedAspuru-Guzik, Alan


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