arXiv:2203.14756 · Journal of Chemical Theory and Computation
Reference-State Error Mitigation: A Strategy for High Accuracy Quantum Computation of Chemistry
Phalgun Lolur, Mårten Skogh, Werner Dobrautz, Christopher Warren, Janka Biznárová, Amr Osman, Giovanna Tancredi, Goran P. Wendin, Jonas Bylander, Martin Rahm
High Resolution Image Download MS PowerPoint Slide Decoherence and gate errors severely limit the capabilities of state-of-the-art quantum computers. This work introduces a strategy for reference-state error mitigation (REM) of quantum chemistry that can be straightforwardly implemented on current and near-term devices. REM can be applied alongside existing mitigation procedures, while requiring minimal postprocessing and only one or no additional measurements. The approach is agnostic to the underlying quantum mechanical ansatz and is designed for the variational quantum eigensolver. Up to two orders-of-magnitude improvement in the computational accuracy of ground state energies of small molecules (H 2, HeH +, and LiH) is demonstrated on superconducting quantum hardware. Simulations of noisy circuits with a depth exceeding 1000 two-qubit gates are used to demonstrate the scalability of the method.
High Resolution Image Download MS PowerPoint Slide Decoherence and gate errors severely limit the capabilities of state-of-the-art quantum computers. This work introduces a strategy for reference-state error mitigation (REM) of quantum chemistry that can be straightforwardly implemented on current and near-term devices. REM can be applied alongside existing mitigation procedures, while requiring minimal postprocessing and only one or no additional measurements. The approach is agnostic to the underlying quantum mechanical ansatz and is designed for the variational quantum eigensolver. Up to two orders-of-magnitude improvement in the computational accuracy of ground state energies of small molecules (H 2, HeH +, and LiH) is demonstrated on superconducting quantum hardware. Simulations of noisy circuits with a depth exceeding 1000 two-qubit gates are used to demonstrate the scalability of the method.
Abstract We present a quantum chemistry benchmark for noisy intermediate-scale quantum computers that leverages the variational quantum eigensolver, active-space reduction, a reduced unitary coupled cluster ansatz, and reduced density purification as error mitigation. We demonstrate this benchmark using 4 of the available qubits on the 20-qubit IBM Tokyo and 16-qubit Rigetti Aspen processors via the simulation of alkali metal hydrides (NaH, KH, RbH), with accuracy of the computed ground state energy serving as the primary benchmark metric. We further parameterize this benchmark suite on the trial circuit type, the level of symmetry reduction, and error mitigation strategies. Our results demonstrate the characteristically high noise level present in near-term superconducting hardware, but provide a relevant baseline for future improvement of the underlying hardware, and a means for comparison across near-term hardware types. We also demonstrate how to reduce the noise in post processing with specific error mitigation techniques. Particularly, the adaptation of McWeeny purification of noisy density matrices dramatically improves accuracy of quantum computations, which, along with adjustable active space, significantly extends the range of accessible molecular systems. We demonstrate that for specific benchmark settings and a selected range of problems, the accuracy metric can reach chemical accuracy when computing over the cloud on certain quantum computers.
As a hybrid quantum-classical algorithm, the variational quantum eigensolver is widely applied in quantum chemistry simulations, especially in computing the electronic structure of complex molecular systems. However, on existing noisy intermediate-scale quantum devices, some factors such as quantum decoherence, measurement errors, and gate operation imprecisions are unavoidable. To overcome these challenges, this study proposes an efficient noise-mitigating variational quantum eigensolver for accurate computation of molecular ground state energies in noisy environments. We design the quantum circuit with reference to the structure of matrix product states and utilize it to pre-train the circuit parameters, which ensures circuit stability and mitigates fluctuations caused by initialization. We also employ zero-noise extrapolation to mitigate quantum noise and combine it with neural networks to improve the accuracy of the noise-fitting function, which significantly eliminates noise interference. Furthermore, we implement an intelligent grouping strategy for measuring Hamiltonian Pauli strings, which not only reduces measurement errors but also improves sampling efficiency. We perform numerical simulations to solve the ground state energy of the H4molecule by using MindSpore Quantum framework, and the results demonstrate that our algorithm can constrain noise errors within the range of O(10−2)∼O(10−1), outperforming mainstream variational quantum eigensolvers. This work provides a new strategy for high-precision quantum chemistry calculations on near-term noisy quantum hardware.
Due to numerous limitations including restrictive qubit topologies, short coherence times, and prohibitively high noise floors, few quantum chemistry experiments performed on existing noisy intermediate-scale quantum hardware have achieved the high bar of chemical precision, namely energy errors to within 1.6 mHa of full configuration interaction. To have any hope of doing so, we must layer contemporary resource reduction techniques with best-in-class error mitigation methods; in particular, we combine the techniques of qubit tapering and the contextual subspace variational quantum eigensolver with several error mitigation strategies comprised of measurement-error mitigation, symmetry verification, zero-noise extrapolation, and dual-state purification. We benchmark these strategies across a suite of eight 27-qubit IBM Falcon series quantum processors, taking preparation of the HCl molecule's ground state as our testbed.
Problems in quantum chemical simulations, especially achieving accurate excited-state potential energy surfaces, are among the primary applications to achieve quantum utility. On near-term quantum hardware, variants of the variational quantum eigensolver (VQE) algorithms are the primary choice for chemistry simulation. In this study, a combination of leading ground and excited state quantum algorithms for general excited states, namely, ADAPT-VQE/LUCJ and q-sc-EOM, are utilized to calculate accurate excited state potential energy surfaces in challenging bond-breaking scenarios and compared with the classical scalable EOM-CCSD method. This work investigates avenues toward quantum utility in excited-state quantum chemistry using the q-sc-EOM approach. We assess its accuracy while mitigating major scaling bottlenecks through the Davidson algorithm and basis rotation grouping, reducing the measurement scaling from O(N12) to O(N5), and implementing the method on quantum hardware with various error mitigation strategies to reduce gate and measurement errors in excited states. The hardware implementation of the q-sc-EOM algorithm, augmented by mitigation of M3 readout error and symmetry projection, produces reasonably accurate excited-state energies with gate noise identified as the predominant source of error. This paves the way for accurate and scalable, generally applicable quantum excited-state methods with potential for quantum utility while identifying critical problems that require advancements.
Universal fault-tolerant quantum computers will require error-free execution of long sequences of quantum gate operations, which is expected to involve millions of physical qubits. Before the full power of such machines will be available, near-term quantum devices will provide several hundred qubits and limited error correction. Still, there is a realistic prospect to run useful algorithms within the limited circuit depth of such devices. Particularly promising are optimization algorithms that follow a hybrid approach: the aim is to steer a highly entangled state on a quantum system to a target state that minimizes a cost function via variation of some gate parameters. This variational approach can be used both for classical optimization problems as well as for problems in quantum chemistry. The challenge is to converge to the target state given the limited coherence time and connectivity of the qubits. In this context, the quantum volume as a metric to compare the power of near-term quantum devices is discussed. With focus on chemistry applications, a general description of variational algorithms is provided and the mapping from fermions to qubits is explained. Coupled-cluster and heuristic trial wave-functions are considered for efficiently finding molecular ground states. Furthermore, simple error-mitigation schemes are introduced that could improve the accuracy of determining ground-state energies. Advancing these techniques may lead to near-term demonstrations of useful quantum computation with systems containing several hundred qubits.
Abstract Quantum computing has recently emerged as a novel paradigm for solving problems otherwise intractable on classical computers, yet the practical progress of quantum computers is severely impacted by noise, decoherence, and imperfect gate operations in Noisy Intermediate-Scale Quantum (NISQ) devices. Specific to IBM Quantum hardware, imperfections due to readout error, gate errors, and device drift, which depends on time, resolves limits for the accuracy of outputs from our algorithms. The mitigation strategies currently used, for example, Measurement Error Mitigation (MEM), Zero Noise Extrapolation (ZNE), and Clifford Data Regression (CDR), offer improvement over raw, unmitigated outputs, but they are static and not dynamic; the reduction of noise in within an NISQ device is temporal and can vary in patterns that are non-zero. In addition to this, using the conventional methods provides inconsistent and suboptimal results.This study will provide enhanced reliability with respect to performing quantum computation on IBM Quantum hardware with a unique mitigation framework that is adaptive and computationally efficient for a high-fidelity output. The problem taken on here is the failure of existing error mitigation strategies to provide adaptive noise compensation, as they assume a statically-distributed error, despite the performance-related characteristics already being documented in regards to calibration drift and variation over time.To achieve this, we propose a Hybrid Adaptive Error Mitigation (HAEM) approach that includes baseline measurement error mitigation and an additional correction layer that utilizes realtime calibration information, along with lightweight machine learning models. The approach can be broken down into three steps: (i) perform standard measurement error mitigation to reduce classical readout noise, (ii) execute compact calibration circuits, such as Bell states, GHZ states and Clifford benchmarks to capture then current error profile of the device, and (iii) use a lightweight machine learning model (having been trained on historical and newest calibration data) to dynamically change the mitigation weights applied for the target quantum algorithm. All implementation is done using Qiskit Runtime to ensure low-latency execution, and we completed experiments on both Qiskit Aer noisy simulators and IBM Quantum devices.Initial results suggest HAEM improved the outputs of quantum algorithms' fidelity compared to the unmitigated runs and the baseline measurement error mitigation (MEM) runs. On the noisy simulators, HAEM increased fidelity from a raw performance of 0.65 to 0.87, nearly a 34% improvement. In fairer hardware-like scenarios, fidelity-on-average was persistently 12% better than MEM, with nearly equal time duration for the additional adaptive measurements. The adaptive aspect of HAEM consistently supported subsequent calibration cycles of the device and was effective to continue providing fidelity improvements despite the static mitigation performance degrading.To sum up, the proposed HAEM framework is a modern and viable alternative for error mitigation which brings together the benefits of baseline approaches with corrections that are driven by fixed-function error-corrective, adaptive learning. As both learning-based and standard baseline approaches can only achieve fixed levels of performance, HAEM, through its use of noise mitigation both at execution time and through correlating it with standard data, provides a route towards reliable quantum computations on current IBM hardware. HAEM also presents a contribution to the NISQ error-resilient landscape, and however it is intended that it will continue to improve future applications of hybrid workflows of quantum and classical computation where error mitigation and resilience is important.