High-resolution projections of outdoor thermal stress in the twenty-first century: a Tasmanian case study.

To adapt to Earth's rapidly changing climate, detailed modelling of thermal stress is needed. Dangerous stress levels are becoming more frequent, longer, and more severe. While traditional measurements of thermal stress have focused on air temperature and humidity, modern measures including radiation and wind speed are becoming widespread. However, projecting such indices has presented a challenging problem, due to the need for appropriate bias correction of multiple variables that vary on hourly timescales. In this paper, we aim to provide a detailed understanding of changing thermal stress patterns incorporating modern measurements, bias correction techniques, and hourly projections to assess the impact of climate change on thermal stress at human scales. To achieve these aims, we conduct a case study of projected thermal stress in central Hobart, Australia for 2040-2059, compared to the historical period 1990-2005. We present the first hourly metre-scale projections of thermal stress driven by multivariate bias-corrected data. We bias correct four variables from six dynamically downscaled General Circulation Models. These outputs drive the Solar and LongWave Environmental Irradiance Geometry model at metre scale, calculating mean radiant temperature and the Universal Thermal Climate Index. We demonstrate that multivariate bias correction can correct means on multiple time scales while accurately preserving mean seasonal trends. Changes in mean air temperature and UTCI by hour of the day and month of the year reveal diurnal and annual patterns in both temporal trends and model agreement. We present plots of future median stress values in the context of historical percentiles, revealing trends and patterns not evident in mean data. Our modelling illustrates a future Hobart that experiences higher and more consistent numbers of hours of heat stress arriving earlier in the year and extending further throughout the day.

A Stabilizer Framework for the Contextual Subspace Variational Quantum Eigensolver and the Noncontextual Projection Ansatz.

Quantum chemistry is a promising application for noisy intermediate-scale quantum (NISQ) devices. However, quantum computers have thus far not succeeded in providing solutions to problems of real scientific significance, with algorithmic advances being necessary to fully utilize even the modest NISQ machines available today. We discuss a method of ground state energy estimation predicated on a partitioning of the molecular Hamiltonian into two parts: one that is noncontextual and can be solved classically, supplemented by a contextual component that yields quantum corrections obtained via a Variational Quantum Eigensolver (VQE) routine. This approach has been termed Contextual Subspace VQE (CS-VQE); however, there are obstacles to overcome before it can be deployed on NISQ devices. The problem we address here is that of the ansatz, a parametrized quantum state over which we optimize during VQE; it is not initially clear how a splitting of the Hamiltonian should be reflected in the CS-VQE ansätze. We propose a "noncontextual projection" approach that is illuminated by a reformulation of CS-VQE in the stabilizer formalism. This defines an ansatz restriction from the full electronic structure problem to the contextual subspace and facilitates an implementation of CS-VQE that may be deployed on NISQ devices. We validate the noncontextual projection ansatz using a quantum simulator and demonstrate chemically precise ground state energy calculations for a suite of small molecules at a significant reduction in the required qubit count and circuit depth.

Variational Quantum Eigensolvers for Sparse Hamiltonians.

Hybrid quantum-classical variational algorithms such as the variational quantum eigensolver (VQE) and the quantum approximate optimization algorithm (QAOA) are promising applications for noisy, intermediate-scale quantum computers. Both VQE and QAOA variationally extremize the expectation value of a Hamiltonian. All work to date on VQE and QAOA has been limited to Pauli representations of Hamiltonians. However, many cases exist in which a sparse representation of the Hamiltonian is known but there is no efficient Pauli representation. We extend VQE to general sparse Hamiltonians. We provide a decomposition of a fermionic second-quantized Hamiltonian into a number of one-sparse, self-inverse, Hermitian terms linear in the number of ladder operator monomials in the second-quantized representation. We provide a decomposition of a general d-sparse Hamiltonian into O(d^{2}) such terms. In both cases, a single sample of any term can be obtained using two ansatz state preparations and at most six oracle queries. The number of samples required to estimate the expectation value to precision ε scales as ε^{-2} as for Pauli-based VQE. This widens the domain of applicability of VQE to systems whose Hamiltonian and other observables are most efficiently described in terms of sparse matrices.

Light-Front Field Theory on Current Quantum Computers.

We present a quantum algorithm for simulation of quantum field theory in the light-front formulation and demonstrate how existing quantum devices can be used to study the structure of bound states in relativistic nuclear physics. Specifically, we apply the Variational Quantum Eigensolver algorithm to find the ground state of the light-front Hamiltonian obtained within the Basis Light-Front Quantization (BLFQ) framework. The BLFQ formulation of quantum field theory allows one to readily import techniques developed for digital quantum simulation of quantum chemistry. This provides a method that can be scaled up to simulation of full, relativistic quantum field theories in the quantum advantage regime. As an illustration, we calculate the mass, mass radius, decay constant, electromagnetic form factor, and charge radius of the pion on the IBM Vigo chip. This is the first time that the light-front approach to quantum field theory has been used to enable simulation of a real physical system on a quantum computer.

Variational Quantum Chemistry Programs in JaqalPaq.

We present example quantum chemistry programs written with JaqalPaq, a python meta-programming language used to code in Jaqal (Just Another Quantum Assembly Language). These JaqalPaq algorithms are intended to be run on the Quantum Scientific Computing Open User Testbed (QSCOUT) platform at Sandia National Laboratories. Our exemplars use the variational quantum eigensolver (VQE) quantum algorithm to compute the ground state energies of the H2, HeH+, and LiH molecules. Since the exemplars focus on how to program in JaqalPaq, the calculations of the second-quantized Hamiltonians are performed with the PySCF python package, and the mappings of the fermions to qubits are obtained from the OpenFermion python package. Using the emulator functionality of JaqalPaq, we emulate how these exemplars would be executed on an error-free QSCOUT platform and compare the emulated computation of the bond-dissociation curves for these molecules with their exact forms within the relevant basis.

Contextuality Test of the Nonclassicality of Variational Quantum Eigensolvers.

Contextuality is an indicator of nonclassicality, and a resource for various quantum procedures. In this Letter, we use contextuality to evaluate the variational quantum eigensolver (VQE), one of the most promising tools for near-term quantum simulation. We present an efficiently computable test to determine whether or not the objective function for a VQE procedure is contextual. We apply this test to evaluate the contextuality of experimental implementations of VQE, and determine that several, but not all, fail this test of quantumness.

The nature and severity of workplace injuries in construction: engendering operational benchmarking.

To remain competitive and manage their safety performance, many construction organisations have engaged in benchmarking themselves against lagging indicators provided by a statutory body. Aggregated metrics that are provided by statutory bodies are not useful for the purpose of operational benchmarking, as 'best practice' is unable to be identified. Access to safety statistics from leading construction organisations' projects is seldom made available for the purposes of benchmarking. In addressing this void and to engender a process of operational benchmarking, a homogeneous dataset is used to examine 26,665 workplace injuries that arose during the delivery of 562 projects over a 10-year period by a leading international Australian construction organisation. The nature and the degree of severity of the injuries that arose are statistically analysed. The findings provide invaluable insights into issues contributing to workplace injuries during construction, which can be used as a basis for operational benchmarking and a platform for engaging in continuous improvement. Practitioner summary: Workplace injuries are a problem in construction. Recognising that safety is a key goal for construction organisations, we analyse the nature of workplace injuries that occurred in 562 projects. Acknowledging the challenges of using lagging indicators, an operational framework for engendering best practice in workplace safety is presented.

A Comparison of the Bravyi-Kitaev and Jordan-Wigner Transformations for the Quantum Simulation of Quantum Chemistry.

The ability to perform classically intractable electronic structure calculations is often cited as one of the principal applications of quantum computing. A great deal of theoretical algorithmic development has been performed in support of this goal. Most techniques require a scheme for mapping electronic states and operations to states of and operations upon qubits. The two most commonly used techniques for this are the Jordan-Wigner transformation and the Bravyi-Kitaev transformation. However, comparisons of these schemes have previously been limited to individual small molecules. In this paper, we discuss resource implications for the use of the Bravyi-Kitaev mapping scheme, specifically with regard to the number of quantum gates required for simulation. We consider both small systems, which may be simulatable on near-future quantum devices, and systems sufficiently large for classical simulation to be intractable. We use 86 molecular systems to demonstrate that the use of the Bravyi-Kitaev transformation is typically at least approximately as efficient as the canonical Jordan-Wigner transformation and results in substantially reduced gate count estimates when performing limited circuit optimizations.

Putting into practice error management theory: Unlearning and learning to manage action errors in construction.

Error management theory is drawn upon to examine how a project-based organization, which took the form of a program alliance, was able to change its established error prevention mindset to one that enacted a learning mindfulness that provided an avenue to curtail its action errors. The program alliance was required to unlearn its existing routines and beliefs to accommodate the practices required to embrace error management. As a result of establishing an error management culture the program alliance was able to create a collective mindfulness that nurtured learning and supported innovation. The findings provide a much-needed context to demonstrate the relevance of error management theory to effectively address rework and safety problems in construction projects. The robust theoretical underpinning that is grounded in practice and presented in this paper provides a mechanism to engender learning from errors, which can be utilized by construction organizations to improve the productivity and performance of their projects.

A case study of machinery maintenance protocols and procedures within the UK utilities sector.

Failure to conduct periodic fixed-time-to (or scheduled) maintenance on off-highway plant and equipment represents a significant health and safety hazard and major litigation risk for utility contractors completing service excavation and reinstatement works on public highways. Mini-excavators are a ubiquitous mobile plant item used for such tasks and have recently been responsible for several major injuries and fatalities involving workers and members of the public in the United Kingdom (UK). The research utilises the method of triangulation to examine the maintenance practices of utility contractors in the UK. Findings from the research reveal that a combination of prevailing market forces and internal 'company' pressures have inadvertently removed knowledgeable and trained operators, site foremen and managerial supervisors from hands-on maintenance inspections. Rather, 'virtual' maintenance protocols and procedures are adopted by head office but rarely fully implemented on-site. The research concludes with pragmatic recommendations and direction for future research.

Sociotechnical attributes of safe and unsafe work systems.

Theoretical and practical approaches to safety based on sociotechnical systems principles place heavy emphasis on the intersections between social-organisational and technical-work process factors. Within this perspective, work system design emphasises factors such as the joint optimisation of social and technical processes, a focus on reliable human-system performance and safety metrics as design and analysis criteria, the maintenance of a realistic and consistent set of safety objectives and policies, and regular access to the expertise and input of workers. We discuss three current approaches to the analysis and design of complex sociotechnical systems: human-systems integration, macroergonomics and safety climate. Each approach emphasises key sociotechnical systems themes, and each prescribes a more holistic perspective on work systems than do traditional theories and methods. We contrast these perspectives with historical precedents such as system safety and traditional human factors and ergonomics, and describe potential future directions for their application in research and practice. PRACTITIONER SUMMARY: The identification of factors that can reliably distinguish between safe and unsafe work systems is an important concern for ergonomists and other safety professionals. This paper presents a variety of sociotechnical systems perspectives on intersections between social--organisational and technology--work process factors as they impact work system analysis, design and operation.

Adiabatic quantum simulation of quantum chemistry.

We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small set of physically realizable couplings. By combining the Bravyi-Kitaev construction to map fermions to qubits with perturbative gadgets to reduce the Hamiltonian to 2-body, we obtain precision requirements on the coupling strengths and a number of ancilla qubits that scale polynomially in the problem size. Hence our mapping is efficient. The required set of controllable interactions includes only two types of interaction beyond the Ising interactions required to apply the quantum adiabatic algorithm to combinatorial optimization problems. Our mapping may also be of interest to chemists directly as it defines a dictionary from electronic structure to spin Hamiltonians with physical interactions.

A variational eigenvalue solver on a photonic quantum processor.

Quantum computers promise to efficiently solve important problems that are intractable on a conventional computer. For quantum systems, where the physical dimension grows exponentially, finding the eigenvalues of certain operators is one such intractable problem and remains a fundamental challenge. The quantum phase estimation algorithm efficiently finds the eigenvalue of a given eigenvector but requires fully coherent evolution. Here we present an alternative approach that greatly reduces the requirements for coherent evolution and combine this method with a new approach to state preparation based on ansätze and classical optimization. We implement the algorithm by combining a highly reconfigurable photonic quantum processor with a conventional computer. We experimentally demonstrate the feasibility of this approach with an example from quantum chemistry--calculating the ground-state molecular energy for He-H(+). The proposed approach drastically reduces the coherence time requirements, enhancing the potential of quantum resources available today and in the near future.

Exploiting Locality in Quantum Computation for Quantum Chemistry.

Accurate prediction of chemical and material properties from first-principles quantum chemistry is a challenging task on traditional computers. Recent developments in quantum computation offer a route toward highly accurate solutions with polynomial cost; however, this solution still carries a large overhead. In this Perspective, we aim to bring together known results about the locality of physical interactions from quantum chemistry with ideas from quantum computation. We show that the utilization of spatial locality combined with the Bravyi-Kitaev transformation offers an improvement in the scaling of known quantum algorithms for quantum chemistry and provides numerical examples to help illustrate this point. We combine these developments to improve the outlook for the future of quantum chemistry on quantum computers.

Computational complexity in electronic structure.

In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations. Theoretical computer science suggests that these restrictions are not mere shortcomings of the algorithm designers and programmers but could stem from the inherent difficulty of simulating quantum systems. Extensions of computer science and information processing exploiting quantum mechanics has led to new ways of understanding the ultimate limitations of computational power. Interestingly, this perspective helps us understand widely used model chemistries in a new light. In this article, the fundamentals of computational complexity will be reviewed and motivated from the vantage point of chemistry. Then recent results from the computational complexity literature regarding common model chemistries including Hartree-Fock and density functional theory are discussed.

The Bravyi-Kitaev transformation for quantum computation of electronic structure.

Quantum simulation is an important application of future quantum computers with applications in quantum chemistry, condensed matter, and beyond. Quantum simulation of fermionic systems presents a specific challenge. The Jordan-Wigner transformation allows for representation of a fermionic operator by O(n) qubit operations. Here, we develop an alternative method of simulating fermions with qubits, first proposed by Bravyi and Kitaev [Ann. Phys. 298, 210 (2002); e-print arXiv:quant-ph/0003137v2], that reduces the simulation cost to O(log n) qubit operations for one fermionic operation. We apply this new Bravyi-Kitaev transformation to the task of simulating quantum chemical Hamiltonians, and give a detailed example for the simplest possible case of molecular hydrogen in a minimal basis. We show that the quantum circuit for simulating a single Trotter time step of the Bravyi-Kitaev derived Hamiltonian for H(2) requires fewer gate applications than the equivalent circuit derived from the Jordan-Wigner transformation. Since the scaling of the Bravyi-Kitaev method is asymptotically better than the Jordan-Wigner method, this result for molecular hydrogen in a minimal basis demonstrates the superior efficiency of the Bravyi-Kitaev method for all quantum computations of electronic structure.

Multipartite quantum entanglement evolution in photosynthetic complexes.

We investigate the evolution of entanglement in the Fenna-Matthew-Olson (FMO) complex based on simulations using the scaled hierarchical equations of motion approach. We examine the role of entanglement in the FMO complex by direct computation of the convex roof. We use monogamy to give a lower bound for entanglement and obtain an upper bound from the evaluation of the convex roof. Examination of bipartite measures for all possible bipartitions provides a complete picture of the multipartite entanglement. Our results support the hypothesis that entanglement is maximum primary along the two distinct electronic energy transfer pathways. In addition, we note that the structure of multipartite entanglement is quite simple, suggesting that there are constraints on the mixed state entanglement beyond those due to monogamy.