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arXiv:2201.01471 · npj Quantum Information

Deterministic improvements of quantum measurements with grouping of compatible operators, non-local transformations, and covariance estimates

Tzu-Ching Yen, Aadithya Ganeshram, Artur F. Izmaylov

Published Feb 22, 2023• 63 citations
arXivHTMLPDF

Abstract

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.

DOI
10.1038/s41534-023-00683-y

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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.
Accurately estimating expectation values of quantum observables with as few measurements as possible is crucial to many quantum computing applications. We introduce a framework that covers many of existing measurement strategies and introduce heuristics that can be used to enhance randomized schemes, including those based on Pauli grouping with inverse probability weighting and variants of the classical shadow algorithm. We show how to maximize information gain from such schemes, while carefully optimizing the distribution of possible measurements, and show that simple grouping algorithms can get close to, and in some cases exceed, state-of-the-art accuracy for unbiased estimation of expectation values on a standard quantum chemistry benchmark. We show how these randomized methods may be compared to more recent measurement schemes, such as shadow grouping, derandomized shadow, and overlapped grouping measurement, we show how the same strategies can be used to augment these schemes, and we demonstrate that we can reduce measurement costs by up to a factor of two by allowing Clifford measurement circuits for otherwise Clifford-less methods.
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.
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.
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.
A central roadblock in the realization of variational quantum eigensolvers on quantum hardware is the high overhead associated with measurement repetitions, which hampers the computation of complex problems, such as the simulation of mid- and large-sized molecules. In this work, we propose a novel measurement protocol which relies on computing an approximation of the Hamiltonian expectation value. The method involves measuring cheap grouped operators directly and estimating the residual elements through iterative measurements of new grouped operators in different bases, with the process being truncated at a certain stage. The measured elements comprehend the operators defined by the Hard-Core Bosonic approximation, which encode electron-pair annihilation and creation operators. These can be easily decomposed into three self-commuting groups which can be measured simultaneously. Applied to molecular systems, the method achieves a reduction of 30% to 80% in the number of measurement and gates depth in the measuring circuits compared to state-of-the-art methods. This provides a scalable and cheap measurement protocol, advancing the application of variational approaches for simulating physical systems.
The Monte Carlo Projective Quantum Eigensolver (MC-PQE) was recently introduced as an alternative to hybrid algorithms like the variational quantum eigensolver (VQE). By using a quantum Monte Carlo-inspired scheme for energy estimation, MC\nobreakdash-PQE was found to decrease the required measurement cost relative to comparable conventional approaches. However, in the context of VQE, numerous techniques have been developed to reduce the measurement overhead by joint measurement of multiple observables. In this work, we extend these approaches to the asymmetric expectation values required in MC-PQE and assess the performance of different techniques for various molecular systems of up to 12 qubits. We find full commuting Pauli term grouping combined with tailored measurement allocation techniques leads to a 5-10×\times× reduction in standard error for the same total number of quantum measurements. Conventional Hamiltonian grouped measurement outperforms tractable classical shadows tomography based techniques for the considered systems.