Low depth quantum simulation of electronic structure

R Babbush, N Wiebe, J McClean, J McClain… - arXiv preprint arXiv …, 2017 - arxiv.org
arXiv preprint arXiv:1706.00023, 2017arxiv.org
Quantum simulation of the electronic structure problem is one of the most researched
applications of quantum computing. The majority of quantum algorithms for this problem
encode the wavefunction using $ N $ Gaussian orbitals, leading to Hamiltonians with ${\cal
O}(N^ 4) $ second-quantized terms. We avoid this overhead and extend methods to the
condensed phase by utilizing a dual form of the plane wave basis which diagonalizes the
potential operator, leading to a Hamiltonian representation with ${\cal O}(N^ 2) $ second …
Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using Gaussian orbitals, leading to Hamiltonians with second-quantized terms. We avoid this overhead and extend methods to the condensed phase by utilizing a dual form of the plane wave basis which diagonalizes the potential operator, leading to a Hamiltonian representation with second-quantized terms. Using this representation we can implement single Trotter steps of the Hamiltonians with linear gate depth on a planar lattice. Properties of the basis allow us to deploy Trotter and Taylor series based simulations with respective circuit depths of and for fixed charge densities - both are large asymptotic improvements over all prior results. Variational algorithms also require significantly fewer measurements to find the mean energy in this basis, ameliorating a primary challenge of that approach. We conclude with a proposal to simulate the uniform electron gas (jellium) using a low depth variational ansatz realizable on near-term quantum devices. From these results we identify simulations of low density jellium as a promising first setting to explore quantum supremacy in electronic structure.
arxiv.org