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The development of quantum computing across several technologies and platforms has reached the point of having an advantage over classical computers for an artificial problem, a point known as 'quantum advantage'. As a next step along the development of this technology, it is now important to discuss 'practical quantum advantage', the point at which quantum devices will solve problems of practical interest that are not tractable for traditional supercomputers. Many of the most promising short-term applications of quantum computers fall under the umbrella of quantum simulation: modelling the quantum properties of microscopic particles that are directly relevant to modern materials science, high-energy physics and quantum chemistry. This would impact several important real-world applications, such as developing materials for batteries, industrial catalysis or nitrogen fixing. Much as aerodynamics can be studied either through simulations on a digital computer or in a wind tunnel, quantum simulation can be performed not only on future fault-tolerant digital quantum computers but also already today through special-purpose analogue quantum simulators. Here we overview the state of the art and future perspectives for quantum simulation, arguing that a first practical quantum advantage already exists in the case of specialized applications of analogue devices, and that fully digital devices open a full range of applications but require further development of fault-tolerant hardware. Hybrid digital-analogue devices that exist today already promise substantial flexibility in near-term applications.

Quantum computers offer a new paradigm of computing with the potential to vastly outperform any imagineable classical computer. This has caused a gold rush towards new quantum algorithms and hardware. In light of the growing expectations and hype surrounding quantum computing we ask the question which are the promising applications to realize quantum advantage. We argue that small data problems and quantum algorithms with super-quadratic speedups are essential to make quantum computers useful in practice. With these guidelines one can separate promising applications for quantum computing from those where classical solutions should be pursued. While most of the proposed quantum algorithms and applications do not achieve the necessary speedups to be considered practical, we already see a huge potential in material science and chemistry. We expect further applications to be developed based on our guidelines.

We reverse-engineer, test and analyse hardware and firmware of the commercial quantum-optical random number generator Quantis from ID Quantique. We show that > 99% of its output data originates in physically random processes: random timing of photon absorption in a semiconductor material, and random growth of avalanche owing to impact ionisation. Under a strong assumption that these processes correspond to a measurement of an initially pure state of the components, our analysis implies the unpredictability of the generated randomness. We have also found minor non-random contributions from imperfections in detector electronics and an internal processing algorithm, specific to this particular device. Our work shows that the design quality of a commercial quantum-optical randomness source can be verified without cooperation of the manufacturer and without access to the engineering documentation., EPJ Quantum Technology, 9, ISSN:2196-0763

Quantum programming languages are essential to translate ideas into instructions that can be executed by a quantum computer. Not only are they crucial to the programming of quantum computers at scale but also they can facilitate the discovery and development of quantum algorithms even before hardware exists that is capable of executing them. Quantum programming languages are used for controlling existing physical devices, for estimating the execution costs of quantum algorithms on future devices, for teaching quantum computing concepts, or for verifying quantum algorithms and their implementations. They are used by newcomers and seasoned practitioners, researchers and developers working on the next ground-breaking discovery or applying known concepts to real-world problems. This variety in purpose and target audiences is reflected in the design and ecosystem of the existing quantum programming languages, depending on which factors a language prioritizes. In this Review, we highlight important aspects of quantum programming and how it differs from conventional programming. We overview a selection of several state-of-the-art quantum programming languages, highlight their salient features, and provide code samples for each of the languages and Docker files to facilitate installation of the software packages. A variety of quantum programming languages have been developed over the past few years, enabling newcomers and seasoned practitioners alike. This Review gives a brief introduction to quantum programming, overviewing some of the existing languages and the ecosystem around them.

Quantum chemical calculations on atomistic systems have evolved into a standard approach to studying molecular matter. These calculations often involve a significant amount of manual input and expertise, although most of this effort could be automated, which would alleviate the need for expertise in software and hardware accessibility. Here, we present the AutoRXN workflow, an automated workflow for exploratory high-throughput electronic structure calculations of molecular systems, in which (i) density functional theory methods are exploited to deliver minimum and transition-state structures and corresponding energies and properties, (ii) coupled cluster calculations are then launched for optimized structures to provide more accurate energy and property estimates, and (iii) multi-reference diagnostics are evaluated to back check the coupled cluster results and subject them to automated multi-configurational calculations for potential multi-configurational cases. All calculations are carried out in a cloud environment and support massive computational campaigns. Key features of all components of the AutoRXN workflow are autonomy, stability, and minimum operator interference. We highlight the AutoRXN workflow with the example of an autonomous reaction mechanism exploration of the mode of action of a homogeneous catalyst for the asymmetric reduction of ketones., The Journal of Chemical Physics, 158 (8), ISSN:0021-9606, ISSN:1089-7690

The design of epitaxial semiconductor-superconductor and semiconductor-metal quantum devices requires a detailed understanding of the interfacial electronic band structure. However, the band alignment of buried interfaces is difficult to predict theoretically and to measure experimentally. This work presents a procedure that allows to reliably determine critical parameters for engineering quantum devices; band offset, band bending profile, and number of occupied quantum well subbands of interfacial accumulation layers at semiconductor-metal interfaces. Soft X-ray angle-resolved photoemission is used to directly measure the quantum well states as well as valence bands and core levels for the InAs(100)/Al interface, an important platform for Majorana-zero-mode based topological qubits, and demonstrate that the fabrication process strongly influences the band offset, which in turn controls the topological phase diagrams. Since the method is transferable to other narrow gap semiconductors, it can be used more generally for engineering semiconductor-metal and semiconductor-superconductor interfaces in gate-tunable superconducting devices., Advanced Science, 8 (4), ISSN:2198-3844

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 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., Physical Review Research, 3 (3), ISSN:2643-1564

MR Fingerprinting is a novel quantitative MR technique that could simultaneously provide multiple tissue property maps. When optimizing MRF scans, modeling undersampling errors and field imperfections in cost functions will make the optimization results more practical and robust. However, this process is computationally expensive and impractical for sequence optimization algorithms when MRF signal evolutions need to be generated for each optimization iteration. Here, we introduce a fast MRF simulator to simulate aliased images from actual scan scenarios including undersampling and system imperfections, which substantially reduces computational time and allows for direct error estimation and efficient sequence optimization. By constraining the total number of tissues present in a brain phantom, MRF signals from highly undersampled scans can be simulated as the product of the spatial response functions based on sampling patterns and sequence-dependent temporal functions. During optimization, the spatial response function is independent of sequence design and does not need to be recalculated. We evaluate the performance and computational speed of the proposed approach by simulations and in vivo experiments. We also demonstrate the power of applying the simulator in MRF sequence optimization. The simulation results from the proposed method closely approximate the signals and MRF maps from in vivo scans, with 158 times shorter processing time than the conventional simulation method using Non-uniform Fourier transform. Incorporating the proposed simulator in the MRF optimization framework makes direct estimation of undersampling errors during the optimization process feasible, and provide optimized MRF sequences that are robust against undersampling factors and system inhomogeneity., Comment: 10 pages, 7 figures

In order to treat all-to-all-connected quadratic binary optimization problems (QUBOs) with hard- ware quantum annealers, an embedding of the original problem is required due to the sparsity of the topology of the hardware. The embedding of fully connected graphs-typically found in industrial applications incurs a quadratic space overhead and thus a significant overhead in the time to solution. Here, we investigate this embedding penalty of established planar embedding schemes such as square-lattice embedding, embedding on a chimera lattice, and the Lechner-Hauke-Zoller scheme, using simulated quantum annealing on classical hardware. Large-scale quantum Monte Carlo simulation suggests a polynomial time-to-solution overhead. Our results demonstrate that standard analog quantum annealing hardware is at a disadvantage in comparison to classical digital annealers, as well as gate-model quantum annealers, and could also serve as a benchmark for improvements of the standard quantum annealing protocol., PRX Quantum, 2 (4), ISSN:2691-3399

Magnetic Resonance Fingerprinting (MRF) is a method to extract quantitative tissue properties such as T1 and T2 relaxation rates from arbitrary pulse sequences using conventional magnetic resonance imaging hardware. MRF pulse sequences have thousands of tunable parameters which can be chosen to maximize precision and minimize scan time. Here we perform de novo automated design of MRF pulse sequences by applying physics-inspired optimization heuristics. Our experimental data suggests systematic errors dominate over random errors in MRF scans under clinically-relevant conditions of high undersampling. Thus, in contrast to prior optimization efforts, which focused on statistical error models, we use a cost function based on explicit first-principles simulation of systematic errors arising from Fourier undersampling and phase variation. The resulting pulse sequences display features qualitatively different from previously used MRF pulse sequences and achieve fourfold shorter scan time than prior human-designed sequences of equivalent precision in T1 and T2. Furthermore, the optimization algorithm has discovered the existence of MRF pulse sequences with intrinsic robustness against shading artifacts due to phase variation., Comment: Journal version. 15 pages plus 30 pages for appendices and references

Underwater photogrammetry is increasingly being used by marine ecologists because of its ability to produce accurate, spatially detailed, non-destructive measurements of benthic communities, coupled with affordability and ease of use. However, independent quality control, rigorous imaging system set-up, optimal geometry design and a strict modeling of the imaging process are essential to achieving a high degree of measurable accuracy and resolution. If a proper photogrammetric approach that enables the formal description of the propagation of measurement error and modeling uncertainties is not undertaken, statements regarding the statistical significance of the results are limited. In this paper, we tackle these critical topics, based on the experience gained in the Moorea Island Digital Ecosystem Avatar (IDEA) project, where we have developed a rigorous underwater photogrammetric pipeline for coral reef monitoring and change detection. Here, we discuss the need for a permanent, underwater geodetic network, which serves to define a temporally stable reference datum and a check for the time series of photogrammetrically derived three-dimensional (3D) models of the reef structure. We present a methodology to evaluate the suitability of several underwater camera systems for photogrammetric and multi-temporal monitoring purposes and stress the importance of camera network geometry to minimize the deformations of photogrammetrically derived 3D reef models. Finally, we incorporate the measurement and modeling uncertainties of the full photogrammetric process into a simple and flexible framework for detecting statistically significant changes among a time series of models., Remote Sensing, 12 (18), ISSN:2072-4292

This paper explores the utility of the quantum phase estimation (QPE) algorithm in calculating high-energy excited states characterized by the promotion of electrons occupying core-level shells. These states have been intensively studied over the last few decades, especially in supporting the experimental effort at light sources. Results obtained with QPE are compared with various high-accuracy many-body techniques developed to describe core-level states. The feasibility of the quantum phase estimator in identifying classes of challenging shake-up states characterized by the presence of higher-order excitation effects is discussed. We also demonstrate the utility of the QPE algorithm in targeting excitations from specific centers in a molecule. Lastly, we discuss how the lowest-order Trotter formula can be applied to reducing the complexity of the ansatz without affecting the error.

We present a detailed circuit implementation of Szegedy's quantization of the Metropolis-Hastings walk. This quantum walk is usually defined with respect to an oracle. We find that a direct implementation of this oracle requires costly arithmetic operations and thus reformulate the quantum walk in a way that circumvents the implementation of that specific oracle and which closely follows the classical Metropolis-Hastings walk. We also present heuristic quantum algorithms that use the quantum walk in the context of discrete optimization problems and numerically study their performances. Our numerical results indicate polynomial quantum speedups in heuristic settings.

Quantum computers promise to perform certain computations exponentially faster than any classical device. Precise control over their physical implementation and proper shielding from unwanted interactions with the environment become more difficult as the space/time volume of the computation grows. Code optimization is thus crucial in order to reduce resource requirements to the greatest extent possible. Besides manual optimization, previous work has adapted classical methods such as constant-folding and common subexpression elimination to the quantum domain. However, such classically-inspired methods fail to exploit certain optimization opportunities across subroutine boundaries, limiting the effectiveness of software reuse. To address this insufficiency, we introduce an optimization methodology which employs annotations that describe how subsystems are entangled in order to exploit these optimization opportunities. We formalize our approach, prove its correctness, and present benchmarks: Without any prior manual optimization, our methodology is able to reduce, e.g., the qubit requirements of a 64-bit floating-point subroutine by 34×., Proceedings of the ACM on Programming Languages, 4 (OOPSLA), ISSN:2475-1421

The experimental realization of increasingly complex synthetic quantum systems calls for the development of general theoretical methods to validate and fully exploit quantum resources. Quantum state tomography (QST) aims to reconstruct the full quantum state from simple measurements, and therefore provides a key tool to obtain reliable analytics1–3. However, exact brute-force approaches to QST place a high demand on computational resources, making them unfeasible for anything except small systems4,5. Here we show how machine learning techniques can be used to perform QST of highly entangled states with more than a hundred qubits, to a high degree of accuracy. We demonstrate that machine learning allows one to reconstruct traditionally challenging many-body quantities—such as the entanglement entropy—from simple, experimentally accessible measurements. This approach can benefit existing and future generations of devices ranging from quantum computers to ultracold-atom quantum simulators6–8.

Automated tuning of gate-defined quantum dots is a requirement for large-scale semiconductor-based qubit initialisation. An essential step of these tuning procedures is charge-state detection based on charge stability diagrams. Using supervised machine learning to perform this task requires a large dataset for models to train on. In order to avoid hand labelling experimental data, synthetic data has been explored as an alternative. While providing a significant increase in the size of the training dataset compared to using experimental data, using synthetic data means that classifiers are trained on data sourced from a different distribution than the experimental data that is part of the tuning process. Here we evaluate the prediction accuracy of a range of machine learning models trained on simulated and experimental data, and their ability to generalise to experimental charge stability diagrams in two-dimensional electron gas and nanowire devices. We find that classifiers perform best on either purely experimental or a combination of synthetic and experimental training data, and that adding common experimental noise signatures to the synthetic data does not dramatically improve the classification accuracy. These results suggest that experimental training data as well as realistic quantum dot simulations and noise models are essential in charge-state detection using supervised machine learning., Machine Learning: Science and Technology, 2 (4), ISSN:2632-2153

The open source ALPS (Algorithms and Libraries for Physics Simulations) project provides a collection of physics libraries and applications, with a focus on simulations of lattice models and strongly correlated systems. The libraries provide a convenient set of well-documented and reusable components for developing condensed matter physics simulation code, and the applications strive to make commonly used and proven computational algorithms available to a non-expert community. In this paper we present an updated and refactored version of the core ALPS libraries geared at the computational physics software development community, rewritten with focus on documentation, ease of installation, and software maintainability., 26 pages, 2 figures, 15 code listings

We present a high-temperature series expansion code for spin-1/2 Heisenberg models on arbitrary lattices. As an example we demonstrate how to use the application for an anisotropic triangular lattice with two independent couplings J1 and J2 and calculate the high-temperature series of the magnetic susceptibility and the static structure factor up to 12th and 10th order, respectively. We show how to extract effective coupling constants for the triangular Heisenberg model from experimental data on Cs2CuBr4., 10 pages, 6 figures