Python is a popular programming language known for its flexibility, usability, readability, and focus on developer productivity. The quantum software community has adopted Python on a number of large-scale efforts due to these characteristics, as wel
l as the remote nature of near-term quantum processors. The use of Python has enabled quick prototyping for quantum code that directly benefits pertinent research and development efforts in quantum scientific computing. However, this rapid prototyping ability comes at the cost of future performant integration for tightly-coupled CPU-QPU architectures with fast-feedback. Here we present a language extension to Python that enables heterogeneous quantum-classical computing via a robust C++ infrastructure for quantum just-in-time (QJIT) compilation. Our work builds off the QCOR C++ language extension and compiler infrastructure to enable a single-source, quantum hardware-agnostic approach to quantum-classical computing that retains the performance required for tightly coupled CPU-QPU compute models. We detail this Pythonic extension, its programming model and underlying software architecture, and provide a robust set of examples to demonstrate the utility of our approach.
As quantum computing hardware systems continue to advance, the research and development of performant, scalable, and extensible software architectures, languages, models, and compilers is equally as important in order to bring this novel coprocessing
capability to a diverse group of domain computational scientists. For the field of quantum chemistry, applications and frameworks exists for modeling and simulation tasks that scale on heterogeneous classical architectures, and we envision the need for similar frameworks on heterogeneous quantum-classical platforms. Here we present the XACC system-level quantum computing framework as a platform for prototyping, developing, and deploying quantum-classical software that specifically targets chemistry applications. We review the fundamental design features in XACC, with special attention to its extensibility and modularity for key quantum programming workflow interfaces, and provide an overview of the interfaces most relevant to simulations of chemistry. A series of examples demonstrating some of the state-of-the-art chemistry algorithms currently implemented in XACC are presented, while also illustrating the various APIs that would enable the community to extend, modify, and devise new algorithms and applications in the realm of chemistry.
By design, the variational quantum eigensolver (VQE) strives to recover the lowest-energy eigenvalue of a given Hamiltonian by preparing quantum states guided by the variational principle. In practice, the prepared quantum state is indirectly assesse
d by the value of the associated energy. Novel adaptive derivative-assembled pseudo-trotter (ADAPT) ansatz approaches and recent formal advances now establish a clear connection between the theory of quantum chemistry and the quantum state ansatz used to solve the electronic structure problem. Here we benchmark the accuracy of VQE and ADAPT-VQE to calculate the electronic ground states and potential energy curves for a few selected diatomic molecules, namely H$_2$, NaH, and KH. Using numerical simulation, we find both methods provide good estimates of the energy and ground state, but only ADAPT-VQE proves to be robust to particularities in optimization methods. Another relevant finding is that gradient-based optimization is overall more economical and delivers superior performance than analogous simulations carried out with gradient-free optimizers. The results also identify small errors in the prepared state fidelity which show an increasing trend with molecular size.
Quantum programming techniques and software have advanced significantly over the past five years, with a majority focusing on high-level language frameworks targeting remote REST library APIs. As quantum computing architectures advance and become mor
e widely available, lower-level, system software infrastructures will be needed to enable tighter, co-processor programming and access models. Here we present XACC, a system-level software infrastructure for quantum-classical computing that promotes a service-oriented architecture to expose interfaces for core quantum programming, compilation, and execution tasks. We detail XACCs interfaces, their interactions, and its implementation as a hardware-agnostic framework for both near-term and future quantum-classical architectures. We provide concrete examples demonstrating the utility of this framework with paradigmatic tasks. Our approach lays the foundation for the development of compilers, associated runtimes, and low-level system tools tightly integrating quantum and classical workflows.
Quantum computing is an emerging computational paradigm that leverages the laws of quantum mechanics to perform elementary logic operations. Existing programming models for quantum computing were designed with fault-tolerant hardware in mind, envisio
ning standalone applications. However, near-term quantum computers are susceptible to noise which limits their standalone utility. To better leverage limited computational strengths of noisy quantum devices, hybrid algorithms have been suggested whereby quantum computers are used in tandem with their classical counterparts in a heterogeneous fashion. This {it modus operandi} calls out for a programming model and a high-level programming language that natively and seamlessly supports heterogeneous quantum-classical hardware architectures in a single-source-code paradigm. Motivated by the lack of such a model, we introduce a language extension specification, called QCOR, that enables single-source quantum-classical programming. Programs written using the QCOR library and directives based language extensions can be compiled to produce functional hybrid binary executables. After defining the QCORs programming model, memory model, and execution model, we discuss how QCOR enables variational, iterative, and feed forward quantum computing. QCOR approaches quantum-classical computation in a hardware-agnostic heterogeneous fashion and strives to build on best practices of high performance computing (HPC). The high level of abstraction in the developed language is intended to accelerate the adoption of quantum computing by researchers familiar with classical HPC.
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 mi
tigation. We demonstrate this benchmark 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, the accuracy metric can reach chemical accuracy when computing over the cloud on certain quantum computers.
We have developed a framework to convert an arbitrary integer factorization problem to an executable Ising model by first writing it as an optimization function and then transforming the k-bit coupling ($kgeq 3$) terms to quadratic terms using ancill
ary variables. The method is efficient and uses $mathcal{O}(text{log}^2(N))$ binary variables (qubits) for finding the factors of integer $N$. The method was tested using the D-Wave 2000Q for finding an embedding and determining the prime factors for a given composite number. As examples, we present quantum annealing results for factoring 15, 143, 59989, and 376289 using 4, 12, 59, and 94 logical qubits respectively. The method is general and could be used to factor larger numbers
Programming trends suggest that software development will undergo a radical change in the future: the combination of machine learning, artificial intelligence, natural language processing, and code generation technologies will improve in such a way t
hat machines, instead of humans, will write most of their own code by 2040. This poses a number of interesting challenges for scientific research, especially as the hardware on which this Machine Generated Code will run becomes extremely heterogeneous. Indeed, extreme heterogeneity may drive the creation of this technology because it will allow humans to cope with the difficulty of programming different devices efficiently and easily.
Heterogeneous high-performance computing (HPC) systems offer novel architectures which accelerate specific workloads through judicious use of specialized coprocessors. A promising architectural approach for future scientific computations is provided
by heterogeneous HPC systems integrating quantum processing units (QPUs). To this end, we present XACC (eXtreme-scale ACCelerator) --- a programming model and software framework that enables quantum acceleration within standard or HPC software workflows. XACC follows a coprocessor machine model that is independent of the underlying quantum computing hardware, thereby enabling quantum programs to be defined and executed on a variety of QPUs types through a unified application programming interface. Moreover, XACC defines a polymorphic low-level intermediate representation, and an extensible compiler frontend that enables language independent quantum programming, thus promoting integration and interoperability across the quantum programming landscape. In this work we define the software architecture enabling our hardware and language independent approach, and demonstrate its usefulness across a range of quantum computing models through illustrative examples involving the compilation and execution of gate and annealing-based quantum programs.
