Authors
Ryan Babbush, Dominic W Berry, Yuval R Sanders, Ian D Kivlichan, Artur Scherer, Annie Y Wei, Peter J Love, Alán Aspuru-Guzik
Publication date
2017/12/7
Journal
Quantum Science and Technology
Volume
3
Issue
1
Pages
015006
Publisher
IOP Publishing
Description
We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in Babbush et al (2016 New Journal of Physics 18, 033032), we employ a recently developed technique for simulating Hamiltonian evolution using a truncated Taylor series to obtain logarithmic scaling with the inverse of the desired precision. The algorithm of this paper involves simulation under an oracle for the sparse, first-quantized representation of the molecular Hamiltonian known as the configuration interaction (CI) matrix. We construct and query the CI matrix oracle to allow for on-the-fly computation of molecular integrals in a way that is exponentially more efficient than classical numerical methods. Whereas second-quantized representations of the wavefunction require qubits, where N is the number of single-particle …
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