Quantum Algorithm for Molecular Properties and Geometry Optimization

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Quantum Algorithm for Molecular Properties and Geometry Optimization

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Title: Quantum Algorithm for Molecular Properties and Geometry Optimization
Author: Kassal, Ivan; Aspuru-Guzik, Alan

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Citation: Kassal, Ivan, and Alán Aspuru-Guzik. 2009. Quantum algorithm for molecular properties and geometry optimization. Journal of Chemical Physics 131(22): 224102.
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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.
Published Version: doi:10.1063/1.3266959
Terms of Use: This article is made available under the terms and conditions applicable to Open Access Policy Articles, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#OAP
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:4685247
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