Simulated Quantum Computation of Molecular Energies.

Aspuru-Guzik, Alán.

Dutoi, Anthony D.

Love, Peter J.

Head-Gordon, Martin.


  • The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical interest using modest numbers of quantum bits. Calculations of the water and lithium hydride molecular ground-state energies have been carried out on a quantum ... read more
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  • Aspuru-Guzik, A., Anthony D. Dutoi, Peter J. Love, and Martin Head-Gordon. "Simulated Quantum Computation of Molecular Energies." Science 309, no. 5741 (September 9, 2005): 1704-1707. doi:10.1126/science.1113479.
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