Quantum Computing for Molecular Energy Simulations

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Quantum Computing for Molecular Energy Simulations

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Title: Quantum Computing for Molecular Energy Simulations
Author: Biamonte, Jacob; Whitfield, James D.; Aspuru-Guzik, Alan

Note: Order does not necessarily reflect citation order of authors.

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.
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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.
Published Version: http://arxiv.org/abs/1001.3855v2
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:4729488
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