Quantum Algorithm for Molecular Properties and Geometry Optimization

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Quantum Algorithm for Molecular Properties and Geometry Optimization

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dc.contributor.author Kassal, Ivan
dc.contributor.author Aspuru-Guzik, Alan
dc.date.accessioned 2011-01-25T18:09:44Z
dc.date.issued 2009
dc.identifier.citation Kassal, Ivan, and Alán Aspuru-Guzik. 2009. Quantum algorithm for molecular properties and geometry optimization. Journal of Chemical Physics 131(22): 224102. en_US
dc.identifier.issn 0021-9606 en_US
dc.identifier.issn 1089-7690 en_US
dc.identifier.uri http://nrs.harvard.edu/urn-3:HUL.InstRepos:4685247
dc.description.abstract Quantum computers, if available, could substantially accelerate quantum simulations. We extend this result to show that the computation of molecular properties (energy derivatives) could also be sped up using quantum computers. We provide a quantum algorithm for the numerical evaluation of molecular properties, whose time cost is a constant multiple of the time needed to compute the molecular energy, regardless of the size of the system. Molecular properties computed with the proposed approach could also be used for the optimization of molecular geometries or other properties. For that purpose, we discuss the benefits of quantum techniques for Newton’s method and Householder methods. Finally, global minima for the proposed optimizations can be found using the quantum basin hopper algorithm, which offers an additional quadratic reduction in cost over classical multi-start techniques. en_US
dc.description.sponsorship Chemistry and Chemical Biology en_US
dc.language.iso en_US en_US
dc.publisher American Institute of Physics en_US
dc.relation.isversionof doi:10.1063/1.3266959 en_US
dash.license OAP
dc.subject ab initio calculations en_US
dc.subject circular dichroism en_US
dc.subject molecular configurations en_US
dc.subject quantum computing en_US
dc.subject vibrational states en_US
dc.title Quantum Algorithm for Molecular Properties and Geometry Optimization en_US
dc.type Journal Article en_US
dc.description.version Accepted Manuscript en_US
dc.relation.journal Journal of Chemical Physics en_US
dash.depositing.author Aspuru-Guzik, Alan
dc.date.available 2011-01-25T18:09:44Z

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  • FAS Scholarly Articles [7587]
    Peer reviewed scholarly articles from the Faculty of Arts and Sciences of Harvard University

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