Quantum Computing Resource Estimate of Molecular Energy Simulation. (arXiv:1001.3855v1 [quant-ph])

Over the last century, ingenious physical and mathematical insights paired
with rapidly advancing technology have allowed the field of quantum chemistry
to advance dramatically. However, efficient methods for the exact simulation of
quantum systems on classical computers do not exist. The present paper reports
an extension of one of the authors' previous work [Aspuru-Guzik et al., Science
{309} p. 1704, (2005)] where it was shown that the chemical Hamiltonian can be
efficiently simulated using a quantum computer. In particular, we report in
detail how a set of molecular integrals can be used to create a quantum circuit
that allows the energy of a molecular system with fixed nuclear geometry to be
extracted using the phase estimation algorithm proposed by Abrams and Lloyd
[Phys. Rev. Lett. {83} p. 5165, (1999)]. We extend several known results
related to this idea and present numerical examples of the state preparation
procedure required in the algorithm. With 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. Some of the results we
present here represent an extension of our recent collaboration appearing in B.
P. Lanyon et al. [Nature Chem., advance online publication, doi:
10.1038/nchem.483 (2010)].

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Original source : http://arxiv.org/abs/1001.3855...