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Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due to the prohibitive amount of domain knowledge required in both the area of chemistry and quantum algorithms. To help bridge this gap and open the field to more researchers, we have developed the OpenFermion software package (www.openfermion.org). OpenFermion is an open-source software library written largely in Python under an Apache 2.0 license, aimed at enabling the simulation of fermionic and bosonic models and quantum chemistry problems on quantum hardware. Beginning with an interface to common electronic structure packages, it simplifies the translation between a molecular specification and a quantum circuit for solving or studying the electronic structure problem on a quantum computer, minimizing the amount of domain expertise required to enter the field. The package is designed to be extensible and robust, maintaining high software standards in documentation and testing. This release paper outlines the key motivations behind design choices in OpenFermion and discusses some basic OpenFermion functionality which we believe will aid the community in the development of better quantum algorithms and tools for this exciting area of research.

Author(s): Huggins, WJ; Lee, J; Baek, U; O'Gorman, B; Whaley, KB | Abstract: Variational algorithms for strongly correlated chemical and materials systems are one of the most promising applications of near-term quantum computers. We present an extension to the variational quantum eigensolver that approximates the ground state of a system by solving a generalized eigenvalue problem in a subspace spanned by a collection of parametrized quantum states. This allows for the systematic improvement of a logical wavefunction ansatz without a significant increase in circuit complexity. To minimize the circuit complexity of this approach, we propose a strategy for efficiently measuring the Hamiltonian and overlap matrix elements between states parametrized by circuits that commute with the total particle number operator. This strategy doubles the size of the state preparation circuits but not their depth, while adding a small number of additional two-qubit gates relative to standard variational quantum eigensolver. We also propose a classical Monte Carlo scheme to estimate the uncertainty in the ground state energy caused by a finite number of measurements of the matrix elements. We explain how this Monte Carlo procedure can be extended to adaptively schedule the required measurements, reducing the number of circuit executions necessary for a given accuracy. We apply these ideas to two model strongly correlated systems, a square configuration of H4 and the π-system of hexatriene (C6H8).

We investigate solvable-unsolvable phase transitions in the single-machine scheduling (SMS) problem. SMS is at the core of practical problems such as telescope and satellite scheduling and manufacturing. To study the solvability phase transition, we construct a variety of instance families parameterized by the set of the processing times, the window size (deadline minus release time), and the horizon. We empirically establish the phase transition and look for an easy-hard-easy pattern for this family using several common solvers. While in many combinatorial problems a phase transition coincides with typically hard instances, whether or not that is the case with SMS remains an open question, and merits further study.

There have been multiple attempts to demonstrate that quantum annealing and, in particular, quantum annealing on quantum annealing machines, has the potential to outperform current classical optimization algorithms implemented on CMOS technologies. The benchmarking of these devices has been controversial. Initially, random spin-glass problems were used, however, these were quickly shown to be not well suited to detect any quantum speedup. Subsequently, benchmarking shifted to carefully crafted synthetic problems designed to highlight the quantum nature of the hardware while (often) ensuring that classical optimization techniques do not perform well on them. Even worse, to date a true sign of improved scaling with the number of problem variables remains elusive when compared to classical optimization techniques. Here, we analyze the readiness of quantum annealing machines for real-world application problems. These are typically not random and have an underlying structure that is hard to capture in synthetic benchmarks, thus posing unexpected challenges for optimization techniques, both classical and quantum alike. We present a comprehensive computational scaling analysis of fault diagnosis in digital circuits, considering architectures beyond D-wave quantum annealers. We find that the instances generated from real data in multiplier circuits are harder than other representative random spin-glass benchmarks with a comparable number of variables. Although our results show that transverse-field quantum annealing is outperformed by state-of-the-art classical optimization algorithms, these benchmark instances are hard and small in the size of the input, therefore representing the first industrial application ideally suited for testing near-term quantum annealers and other quantum algorithmic strategies for optimization problems., 22 pages, 12 figures. Content updated according to Phys. Rev. Applied version

All-electron electronic structure methods based on the linear combination of atomic orbitals method with Gaussian basis set discretization offer a well established, compact representation that forms much of the foundation of modern correlated quantum chemistry calculations—on both classical and quantum computers. Despite their ability to describe essential physics with relatively few basis functions, these representations can suffer from a quartic growth of the number of integrals. Recent results have shown that, for some quantum and classical algorithms, moving to representations with diagonal two-body operators can result in dramatically lower asymptotic costs, even if the number of functions required increases significantly. We introduce a way to interpolate between the two regimes in a systematic and controllable manner, such that the number of functions is minimized while maintaining a block-diagonal structure of the two-body operator and desirable properties of an original, primitive basis. Techniques are analyzed for leveraging the structure of this new representation on quantum computers. Empirical results for hydrogen chains suggest a scaling improvement from O(N 4.5) in molecular orbital representations to O(N 2.6) in our representation for quantum evolution in a fault-tolerant setting, and exhibit a constant factor crossover at 15 to 20 atoms. Moreover, we test these methods using modern density matrix renormalization group methods classically, and achieve excellent accuracy with respect to the complete basis set limit with a speedup of 1–2 orders of magnitude with respect to using the primitive or Gaussian basis sets alone. These results suggest our representation provides significant cost reductions while maintaining accuracy relative to molecular orbital or strictly diagonal approaches for modest-sized systems in both classical and quantum computation for correlated systems.

We present the mapping of a class of simplified air traffic management (ATM) problems (strategic conflict resolution) to quadratic unconstrained boolean optimization (QUBO) problems. The mapping is performed through an original representation of the conflict-resolution problem in terms of a conflict graph, where nodes of the graph represent flights and edges represent a potential conflict between flights. The representation allows a natural decomposition of a real world instance related to wind-optimal trajectories over the Atlantic ocean into smaller subproblems, that can be discretized and are amenable to be programmed in quantum annealers. In the study, we tested the new programming techniques and we benchmark the hardness of the instances using both classical solvers and the D-Wave 2X and D-Wave 2000Q quantum chip. The preliminary results show that for reasonable modeling choices the most challenging subproblems which are programmable in the current devices are solved to optimality with 99% of probability within a second of annealing time., Paper accepted for publication on: IEEE Transactions on Intelligent Transportation Systems

We introduce a method for the problem of learning the structure of a Bayesian network using the quantum adiabatic algorithm. We do so by introducing an efficient reformulation of a standard posterior-probability scoring function on graphs as a pseudo-Boolean function, which is equivalent to a system of 2-body Ising spins, as well as suitable penalty terms for enforcing the constraints necessary for the reformulation; our proposed method requires $\mathcal O(n^2)$ qubits for $n$ Bayesian network variables. Furthermore, we prove lower bounds on the necessary weighting of these penalty terms. The logical structure resulting from the mapping has the appealing property that it is instance-independent for a given number of Bayesian network variables, as well as being independent of the number of data cases.

Calibration of quantum computing technologies is essential to the effective utilization of their quantum resources. Specifically, the performance of quantum annealers is likely to be significantly impaired by noise in their programmable parameters, effectively misspecification of the computational problem to be solved, often resulting in spurious suboptimal solutions. We developed a strategy to determine and correct persistent, systematic biases between the actual values of the programmable parameters and their user-specified values. We applied the recalibration strategy to two D-Wave Two quantum annealers, one at NASA Ames Research Center in Moffett Field, California, and another at D-Wave Systems in Burnaby, Canada. We show that the recalibration procedure not only reduces the magnitudes of the biases in the programmable parameters but also enhances the performance of the device on a set of random benchmark instances., Comment: 12 pages, 5 figures

Optimization problems associated with the interaction of linked particles are at the heart of polymer science, protein folding and other important problems in the physical sciences. In this review we explain how to recast these problems as constraint satisfaction problems such as linear programming, maximum satisability, and pseudo-boolean optimization. By encoding problems this way, one can leverage substantial insight and powerful solvers from the computer science community which studies constraint programming for diverse applications such as logistics, scheduling, articial intelligence, and circuit design. We demonstrate how to constrain and embed lattice heteropolymer problems using several strategies. Each strikes a unique balance between number of constraints, complexity of constraints, and number of variables. In addition, each strategy has distinct advantages and disadvantages depending on problem size and available resources. Finally, we show how to reduce the locality of couplings in these energy functions so they can be realized as Hamiltonians on existing adiabatic quantum annealing machines.

We develop a resource efficient method by which the ground-state of an arbitrary k-local, optimization Hamiltonian can be encoded as the ground-state of a (k-1)-local optimization Hamiltonian. This result is important because adiabatic quantum algorithms are often most easily formulated using many-body interactions but experimentally available interactions are generally 2-body. In this context, the efficiency of a reduction gadget is measured by the number of ancilla qubits required as well as the amount of control precision needed to implement the resulting Hamiltonian. First, we optimize methods of applying these gadgets to obtain 2-local Hamiltonians using the least possible number of ancilla qubits. Next, we show a novel reduction gadget which minimizes control precision and a heuristic which uses this gadget to compile 3-local problems with a significant reduction in control precision. Finally, we present numerics which indicate a substantial decrease in the resources required to implement randomly generated, 3-body optimization Hamiltonians when compared to other methods in the literature., Comment: 11 pages, 2 figures

We demonstrate the application of the Google Sycamore superconducting qubit quantum processor to combinatorial optimization problems with the quantum approximate optimization algorithm (QAOA). Like past QAOA experiments, we study performance for problems defined on the (planar) connectivity graph of our hardware; however, we also apply the QAOA to the Sherrington-Kirkpatrick model and MaxCut, both high dimensional graph problems for which the QAOA requires significant compilation. Experimental scans of the QAOA energy landscape show good agreement with theory across even the largest instances studied (23 qubits) and we are able to perform variational optimization successfully. For problems defined on our hardware graph we obtain an approximation ratio that is independent of problem size and observe, for the first time, that performance increases with circuit depth. For problems requiring compilation, performance decreases with problem size but still provides an advantage over random guessing for circuits involving several thousand gates. This behavior highlights the challenge of using near-term quantum computers to optimize problems on graphs differing from hardware connectivity. As these graphs are more representative of real world instances, our results advocate for more emphasis on such problems in the developing tradition of using the QAOA as a holistic, device-level benchmark of quantum processors., 19 pages, 15 figures