Quantum algorithm for obtaining the energy spectrum of molecular systems

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Quantum algorithm for obtaining the energy spectrum of molecular systems

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Title: Quantum algorithm for obtaining the energy spectrum of molecular systems
Author: Wang, Hefeng; Kais, Sabre; Aspuru-Guzik, Alan; Hoffmann, Mark R.

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

Citation: Wang, Hefeng, Sabre Kais, Alán Aspuru-Guzik, and Mark R. Hoffmann. 2008. “Quantum Algorithm for Obtaining the Energy Spectrum of Molecular Systems.” Physical Chemistry Chemical Physics 10, no. 35: 5388-5393.
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Abstract: Simulating a quantum system is more efficient on a quantum computer than on a classical computer. The time required for solving the Schro¨ dinger equation to obtain molecular energies has been demonstrated to scale polynomially with system size on a quantum computer, in contrast to the well-known result of exponential scaling on a classical computer. In this paper, we present a quantum algorithm to obtain the energy spectrum of molecular systems based on the multiconfigurational self-consistent field (MCSCF) wave function. By using a MCSCF wave function as the initial guess, the excited states are accessible. Entire potential energy surfaces of molecules can be studied more efficiently than if the simpler Hartree–Fock guess was employed. We show that a small increase of the MCSCF space can dramatically increase the success probability of the quantum algorithm, even in regions of the potential energy surface that are far from the equilibrium geometry. For the treatment of larger systems, a multi-reference configuration interaction approach is suggested. We demonstrate that such an algorithm can be used to obtain the energy spectrum of the water molecule.
Published Version: doi:10.1039/b804804e
Terms of Use: This article is made available under the terms and conditions applicable to Other Posted Material, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#LAA
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:12553720
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