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Register a new userComputational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices
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Currently available noisy intermediate-scale quantum (NISQ) devices are limited by the number of qubits that can be used for quantum chemistry calculations on molecules. We show herein that the number of qubits required for simulations on a quantum computer can be reduced by limiting the number of orbitals in the active space. Thus, we have utilized ansatze that approximate exact classical matrix eigenvalue decomposition methods (Full Configuration Interaction). Such methods are appropriate for computations with the Variational Quantum Eigensolver algorithm to perform computational investigations on the rearrangement of the lithium superoxide dimer with both quantum simulators and quantum devices. These results demonstrate that, even with a limited orbital active space, quantum simulators are capable of obtaining energy values that are similar to the exact ones. However, calculations on quantum hardware underestimate energies even after the application of readout error mitigation.
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A quantum chemistry study of the first singlet (S1) and triplet (T1) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally activated delayed fluorescence (TADF) emitters for organic light emitting diode (OLED) applications, was performed with the quantum Equation-Of-Motion Variational Quantum Eigensolver (qEOM-VQE) and Variational Quantum Deflation (VQD) algorithms on quantum simulators and devices. These quantum simulations were performed with double zeta quality basis sets on an active space comprising the highest occupied and lowest unoccupied molecular orbitals (HOMO, LUMO) of the TADF molecules. The differences in energy separations between S1 and T1 ($Delta E_{st}$) predicted by calculations on quantum simulators were found to be in excellent agreement with experimental data. Differences of 16 and 88 mHa with respect to exact energies were found for excited states by using the qEOM-VQE and VQD algorithms, respectively, to perform simulations on quantum devices without error mitigation. By utilizing error mitigation by state tomography to purify the quantum states and correct energy values, the large errors found for unmitigated results could be improved to differences of, at most, 3 mHa with respect to exact values. Consequently, excellent agreement could be found between values of $Delta E_{st}$ predicted by quantum simulations and those found in experiments.
Noisy, intermediate-scale quantum (NISQ) computing devices offer opportunities to test the principles of quantum computing but are prone to errors arising from various sources of noise. Fluctuations in the noise itself lead to unstable devices that undermine the reproducibility of NISQ results. Here we characterize the reliability of NISQ devices by quantifying the stability of essential performance metrics. Using the Hellinger distance, we quantify the similarity between experimental characterizations of several NISQ devices by comparing gate fidelities, duty cycles, and register addressability across temporal and spatial scales. Our observations collected over 22 months reveal large fluctuations in each metric that underscore the limited scales on which current NISQ devices may be considered reliable.
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change computational chemistry and materials science, areas in which strong electron correlations present severe hurdles for traditional electronic structure methods. Here, we present a state-of-the-art analysis of accurate energy measurements on a quantum computer for computational catalysis, using improved quantum algorithms with more than an order of magnitude improvement over the best previous algorithms. As a prototypical example of local catalytic chemical reactivity we consider the case of a ruthenium catalyst that can bind, activate, and transform carbon dioxide to the high-value chemical methanol. We aim at accurate resource estimates for the quantum computing steps required for assessing the electronic energy of key intermediates and transition states of its catalytic cycle. In particular, we present new quantum algorithms for double-factorized representations of the four-index integrals that can significantly reduce the computational cost over previous algorithms, and we discuss the challenges of increasing active space sizes to accurately deal with dynamical correlations. We address the requirements for future quantum hardware in order to make a universal quantum computer a successful and reliable tool for quantum computing enhanced computational materials science and chemistry, and identify open questions for further research.
Quantum computation, a completely different paradigm of computing, benefits from theoretically proven speed-ups for certain problems and opens up the possibility of exactly studying the properties of quantum systems. Yet, because of the inherent fragile nature of the physical computing elements, qubits, achieving quantum advantages over classical computation requires extremely low error rates for qubit operations as well as a significant overhead of physical qubits, in order to realize fault-tolerance via quantum error correction. However, recent theoretical work has shown that the accuracy of computation based off expectation values of quantum observables can be enhanced through an extrapolation of results from a collection of varying noisy experiments. Here, we demonstrate this error mitigation protocol on a superconducting quantum processor, enhancing its computational capability, with no additional hardware modifications. We apply the protocol to mitigate errors on canonical single- and two-qubit experiments and then extend its application to the variational optimization of Hamiltonians for quantum chemistry and magnetism. We effectively demonstrate that the suppression of incoherent errors helps unearth otherwise inaccessible accuracies to the variational solutions using our noisy processor. These results demonstrate that error mitigation techniques will be critical to significantly enhance the capabilities of near-term quantum computing hardware.
Quantum computing has the potential to revolutionize computing for certain classes of problems with exponential scaling, and yet this potential is accompanied by significant sensitivity to noise, requiring sophisticated error correction and mitigation strategies. Here we simulate the relaxations of stationary states at different frequencies on several quantum computers to obtain unique spectroscopic fingerprints of their noise. Response functions generated from the data reveal a clear signature of non-Markovian dynamics, demonstrating that each of the quantum computers acts as a non-Markovian bath with a unique colored noise profile. The study suggest that noisy intermediate-scale quantum computers (NISQ) provide a built-in noisy bath that can be analyzed from their simulation of closed quantum systems with the results potentially being harnessed for error mitigation or open-system simulation.
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