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arXiv:2205.07113 · The Journal of Physical Chemistry A

Fidelity Overhead for Nonlocal Measurements in Variational Quantum Algorithms

Zachary Pierce Bansingh, Tzu-Ching Yen, Peter D. Johnson, Artur F. Izmaylov

Published Sep 23, 2022• 17 citations
arXivHTMLPDF

Abstract

operators (Ising form) is proven to be efficient in near term quantum computing algorithms. This approach requires extra unitary transformations to rotate the state of interest so that the measurement of a fragment's Ising form would be equivalent to the measurement of the fragment for the unrotated state. These extra rotations allow one to perform a fewer number of measurements by grouping more terms into the measurable fragments with a lower overall estimator variance. However, previous estimations of the number of measurements did not take into account nonunit fidelity of quantum gates implementing the additional transformations. Through a circuit fidelity reduction, additional transformations introduce extra uncertainty and increase the needed number of measurements. Here we consider a simple model for errors introduced by additional gates needed in schemes involving groupings of commuting Pauli products. For a set of molecular electronic Hamiltonians, we confirm that the numbers of measurements in schemes using nonlocal qubit rotations are still lower than those in their local qubit rotation counterparts, even after accounting for uncertainties introduced by additional gates.

DOI
10.1021/acs.jpca.2c04726

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operators (Ising form) is proven to be efficient in near term quantum computing algorithms. This approach requires extra unitary transformations to rotate the state of interest so that the measurement of a fragment's Ising form would be equivalent to the measurement of the fragment for the unrotated state. These extra rotations allow one to perform a fewer number of measurements by grouping more terms into the measurable fragments with a lower overall estimator variance. However, previous estimations of the number of measurements did not take into account nonunit fidelity of quantum gates implementing the additional transformations. Through a circuit fidelity reduction, additional transformations introduce extra uncertainty and increase the needed number of measurements. Here we consider a simple model for errors introduced by additional gates needed in schemes involving groupings of commuting Pauli products. For a set of molecular electronic Hamiltonians, we confirm that the numbers of measurements in schemes using nonlocal qubit rotations are still lower than those in their local qubit rotation counterparts, even after accounting for uncertainties introduced by additional gates.
Measuring quantum observables by grouping terms that can be rotated to sums of only products of Pauli ˆz operators (Ising form) is proven to be efficient in near-term quantum computing algorithms.This approach requires extra unitary transformations to rotate the state of interest so that the measurement of a fragment’s Ising form would be equivalent to measurement of the fragment for the unrotated state. These extra rotations allow one to perform a fewer number of measurements by grouping more terms into the measurable fragments with a lower overall estimator variance. However, previous estimations of the number of measurements did not take into account non-unit fidelity of quantum gates implementing the additional transformations. Through a circuit fidelity reduction, additional transformations introduce extra uncertainty and increase the needed number of measurements. Here we consider a simple model for errors introduced by additional gates needed in schemes involving grouping of commuting Pauli products. For a set of molecular electronic Hamiltonians, we confirm that the numbers of measurements in schemes using non-local qubit rotations are still lower than those in their local qubit rotation counterparts, even after accounting for uncertainties introduced by additional gates.
Obtaining the expectation value of an observable on a quantum computer is a crucial step in the variational quantum algorithms. For complicated observables such as molecular electronic Hamiltonians, one of the strategies is to present the observable as a linear combination of measurable fragments. The main problem of this approach is a large number of measurements required for accurate estimation of the observable's expectation value. We consider three previously studied directions that minimize the number of measurements: (1) grouping commuting operators using the greedy approach, (2) involving non-local unitary transformations for measuring, and (3) taking advantage of compatibility of some Pauli products with several measurable groups. The last direction gives rise to a general framework that not only provides improvements over previous methods but also connects measurement grouping approaches with recent advances in techniques of shadow tomography. Following this direction, we develop two measurement schemes that achieve a severalfold reduction in the number of measurements for a set of model molecules compared to previous state-of-the-art methods.
Variational quantum algorithms are promising applications of noisy intermediate-scale quantum (NISQ) computers. These algorithms consist of a number of separate prepare-and-measure experiments that estimate terms in a Hamiltonian. The number of terms can become overwhelmingly large for problems at the scale of NISQ hardware that may soon be available. We use unitary partitioning (developed independently by Izmaylov et al. [J. Chem. Theory Comput. 16, 190 (2020)]) to define variational quantum eigensolver procedures in which additional unitary operations are appended to the ansatz preparation to reduce the number of terms. This approach may be scaled to use all coherent resources available after ansatz preparation. We also study the use of asymmetric qubitization to implement the additional coherent operations with lower circuit depth. Using this technique, we find a constant factor speedup for lattice and random Pauli Hamiltonians. For electronic structure Hamiltonians, we prove that linear term reduction with respect to the number of orbitals, which has been previously observed in numerical studies, is always achievable. For systems represented on 10--30 qubits, we find that there is a reduction in the number of terms by approximately an order of magnitude. Applied to the plane-wave dual-basis representation of fermionic Hamiltonians, however, unitary partitioning offers only a constant factor reduction. Finally, we show that noncontextual Hamiltonians may be reduced to effective commuting Hamiltonians using unitary partitioning.
Reducing the number of measurements required to estimate the expectation value of an observable is crucial for the variational quantum eigensolver to become competitive with state-of-the-art classical algorithms. To measure complicated observables such as a molecular electronic Hamiltonian, one of the common strategies is to partition the observable into linear combinations (fragments) of mutually commutative Pauli products. The total number of measurements for obtaining the expectation value is then proportional to the sum of variances of individual fragments. We propose a method that lowers individual fragment variances by modifying the fragments without changing the total observable expectation value. Our approach is based on adding Pauli products ("ghosts") that are compatible with members of multiple fragments. The total expectation value does not change because a sum of coefficients for each "ghost" Pauli product introduced to several fragments is zero. Yet, these additions change individual fragment variances because of the non-vanishing contributions of "ghost" Pauli products within each fragment. The proposed algorithm minimizes individual fragment variances using a classically efficient approximation of the quantum wavefunction for variance estimations. Numerical tests on a few molecular electronic Hamiltonian expectation values show several-fold reductions in the number of measurements in the "ghost" Pauli algorithm compared to those in the other recently developed techniques.
The Variational Quantum Eigensolver approach to the electronic structure problem on a quantum computer involves measurement of the Hamiltonian expectation value. Formally, quantum mechanics allows one to measure all mutually commuting or compatible operators simultaneously. Unfortunately, the current hardware permits measuring only a much more limited subset of operators that share a common tensor product eigen-basis. We introduce unitary transformations that transform any fully commuting group of operators to a group that can be measured on current hardware. These unitary operations can be encoded as a sequence of Clifford gates and let us not only measure much larger groups of terms but also to obtain these groups efficiently on a classical computer. The problem of finding the minimum number of fully commuting groups of terms covering the whole Hamiltonian is found to be equivalent to the minimum clique cover problem for a graph representing Hamiltonian terms as vertices and commutativity between them as edges. Tested on a set of molecular electronic Hamiltonians with up to 50 thousand terms, the introduced technique allows for the reduction of the number of separately measurable operator groups down to few hundreds, thus achieving up to 2 orders of magnitude reduction. Based on the test set results, the obtained gain scales at least linearly with the number of qubits.
Fault-tolerant quantum computation hinges on the requirement for low physical error rates. Reaching below threshold regime requires the accounting of circuit dependent noise, that is inherent to the execution context in which a quantum gate is usually embedded. Direct fidelity estimation is a technique that offers natural context preservation as it solely requires the insertion of local Pauli preparation and measurement fiducials around the window of interest. However, each sampled input-output Pauli pair demands its own preparation and measurement setting, an overhead that grows rapidly once the target gate is no longer Clifford. We introduce joint fiducial grouping, which partitions Pauli pairs into sets with commuting input and output operators, allowing several Pauli-transfer coefficients to be estimated within the same preparation-measurement setting. We derive an unbiased grouped estimator and finite-sample guarantees showing that grouping always reduces the number of distinct input-output settings and can also reduce the required channel uses when the target weight is concentrated within compatible groups. We characterize these gains for the parametric two-qubit gate fSim(θ,φ)\mathrm{fSim}(θ,\varphi)fSim(θ,φ), and use the grouped estimator as a context-sensitive reward for reinforcement-learning-based gate calibration. Our results provide a practical route to lower-overhead, context-preserving fidelity estimation for continuously parameterized quantum gates.