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arXiv:1810.04482 · Physical Review Applied

Generalization of the Output of a Variational Quantum Eigensolver by Parameter Interpolation with a Low-depth Ansatz

Kosuke Mitarai, Tennin Yan, Keisuke Fujii

Published Apr 26, 2019• 34 citations
arXivHTMLPDF

Abstract

Quantum computing hardware is now surpassing the 50-qubit level, which cannot be simulated with a classical computer. In practical use, generating the ground states of slightly different Hamiltonians ($e.g.$ induced by the different atomic coordinates in a molecule) is often required, but here the traditional form of the variational quantum eigensolver is inefficient. Thus the authors discuss ``training'' a quantum circuit with a small number of Hamiltonians and then generalizing the output by interpolation, and also propose a purpose-built quantum circuit, to greatly reduce the time needed to find ground states with a near-term quantum computer.

DOI
10.1103/physrevapplied.11.044087

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Quantum computing hardware is now surpassing the 50-qubit level, which cannot be simulated with a classical computer. In practical use, generating the ground states of slightly different Hamiltonians (e.g.e.g.e.g. induced by the different atomic coordinates in a molecule) is often required, but here the traditional form of the variational quantum eigensolver is inefficient. Thus the authors discuss ``training'' a quantum circuit with a small number of Hamiltonians and then generalizing the output by interpolation, and also propose a purpose-built quantum circuit, to greatly reduce the time needed to find ground states with a near-term quantum computer.
The problem of finding the ground state energy of a Hamiltonian using a quantum computer is currently solved using either the quantum phase estimation (QPE) or variational quantum eigensolver (VQE) algorithms. For precision $\ensuremath{\epsilon}$, QPE requires O(1)O(1)O(1) repetitions of circuits with depth $O(1/\ensuremath{\epsilon})$, whereas each expectation estimation subroutine within VQE requires $O(1/{\ensuremath{\epsilon}}^{2})$ samples from circuits with depth O(1)O(1)O(1). We propose a generalized VQE algorithm that interpolates between these two regimes via a free parameter $\ensuremath{\alpha}\ensuremath{\in}[0,1]$, which can exploit quantum coherence over a circuit depth of $O(1/{\ensuremath{\epsilon}}^{\ensuremath{\alpha}})$ to reduce the number of samples to $O(1/{\ensuremath{\epsilon}}^{2(1\ensuremath{-}\ensuremath{\alpha})})$. Along the way, we give a new routine for expectation estimation under limited quantum resources that is of independent interest.
For the variational quantum eigensolver we propose to generate trial wavefunctions from a small amount of selected Pauli terms of the problem Hamiltonian. Two different approaches, one inspired by the quantum approximate optimization algorithm and the other by imaginary-time evolution, are proposed and studied in detail. Using numerical calculations, we study the efficiency of these trial wavefunctions for finding the ground-state energy of three molecules: H2, LiH and H2O. We find that only a small number of Pauli terms are needed to reach chemical accuracy, leading to short-depth quantum circuits with a small number of variational parameters. For the LiH molecule, the quantum circuit consists of 36 two-qubit gates, 45 one-qubit gates, and four variational parameters, with a favorable scaling for larger molecules.
Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious limitation in that it typically relies on a pre-selected wavefunction ansatz that results in approximate wavefunctions and energies. Here we present an arbitrarily accurate variational algorithm that, instead of fixing an ansatz upfront, grows it systematically one operator at a time in a way dictated by the molecule being simulated. This generates an ansatz with a small number of parameters, leading to shallow-depth circuits. We present numerical simulations, including for a prototypical strongly correlated molecule, which show that our algorithm performs much better than a unitary coupled cluster approach, in terms of both circuit depth and chemical accuracy. Our results highlight the potential of our adaptive algorithm for exact simulations with present-day and near-term quantum hardware.
Variational algorithms for strongly correlated chemical and materials systems are one of the most promising applications of near-term quantum computers. We present an extension to the variational quantum eigensolver that approximates the ground state of a system by solving a generalized eigenvalue problem in a subspace spanned by a collection of parametrized quantum states. This allows for the systematic improvement of a logical wavefunction ansatz without a significant increase in circuit complexity. To minimize the circuit complexity of this approach, we propose a strategy for efficiently measuring the Hamiltonian and overlap matrix elements between states parametrized by circuits that commute with the total particle number operator. This strategy doubles the size of the state preparation circuits but not their depth, while adding a small number of additional two-qubit gates relative to standard variational quantum eigensolver. We also propose a classical Monte Carlo scheme to estimate the uncertainty in the ground state energy caused by a finite number of measurements of the matrix elements. We explain how this Monte Carlo procedure can be extended to adaptively schedule the required measurements, reducing the number of circuit executions necessary for a given accuracy. We apply these ideas to two model strongly correlated systems, a square configuration of H4 and the π-system of hexatriene (C6H8).
Variational algorithms for strongly correlated chemical and materials systems are one of the most promising applications of near-term quantum computers. We present an extension to the variational quantum eigensolver that approximates the ground state of a system by solving a generalized eigenvalue problem in a subspace spanned by a collection of parametrized quantum states. This allows for the systematic improvement of a logical wavefunction ansatz without a significant increase in circuit complexity. To minimize the circuit complexity of this approach, we propose a strategy for efficiently measuring the Hamiltonian and overlap matrix elements between states parametrized by circuits that commute with the total particle number operator. This strategy doubles the size of the state preparation circuits but not their depth, while adding a small number of additional two-qubit gates relative to standard variational quantum eigensolver. We also propose a classical Monte Carlo scheme to estimate the uncertainty in the ground state energy caused by a finite number of measurements of the matrix elements. We explain how this Monte Carlo procedure can be extended to adaptively schedule the required measurements, reducing the number of circuit executions necessary for a given accuracy. We apply these ideas to two model strongly correlated systems, a square configuration of H 4 and the π -system of hexatriene (C 6 H 8 ).
Ground-state estimation lies at the heart of a broad range of quantum simulations. Most near-term approaches are cast as variational energy minimization and thus inherit the challenges of problem-specific energy landscapes. We develop the quantum amplitude-amplification eigensolver (QAAE), which departs from the variational paradigm and instead coherently drives a trial state toward the ground state via quantum amplitude amplification. Each amplitude-amplification round interleaves a reflection about the learned trial state with a controlled short-time evolution under a normalized Hamiltonian; an ancilla readout yields an amplitude-amplified pure target state that a state-learning step then re-encodes into an ansatz circuit for the next round -- without evaluating the energy gradients. Under standard assumptions (normalized H^\hat{H}H^, a nondegenerate ground-state, and a learning update), the ground-state overlap increases monotonically per round and the procedure converges; here, a per-round depth bound in terms of the ansatz depth and Hamiltonian-simulation cost establishes hardware compatibility. Cloud experiments on IBMQ processor verify our amplification mechanism on a two-level Hamiltonian and a two-qubit Ising model, and numerical benchmarks on H2\mathrm{H}_2H2​, LiH\mathrm{LiH}LiH, and a 101010-qubit longitudinal-and-transverse-field Ising model show that QAAE integrates with chemistry-inspired and hardware-efficient circuits and can surpass gradient-based VQE in accuracy and stability. These results position QAAE as a variational-free and hardware-compatible route to ground-state estimation for near-term quantum simulation.