TY - JOUR
T1 - Simulated Quantum Computation of Molecular Energies
JF - Science
JO - Science
SP - 1704
LP - 1707
M3 - 10.1126/science.1113479
VL - 309
IS - 5741
AU - Aspuru-Guzik, Alán
AU - Dutoi, Anthony D.
AU - Love, Peter J.
AU - Head-Gordon, Martin
Y1 - 2005/09/09
UR - http://science.sciencemag.org/content/309/5741/1704.abstract
N2 - 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 computer simulator using a recursive phase-estimation algorithm. The recursive algorithm reduces the number of quantum bits required for the readout register from about 20 to 4. Mappings of the molecular wave function to the quantum bits are described. An adiabatic method for the preparation of a good approximate ground-state wave function is described and demonstrated for a stretched hydrogen molecule. The number of quantum bits required scales linearly with the number of basis functions, and the number of gates required grows polynomially with the number of quantum bits.
ER -