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Alexander J. McCaskey

Publications and source records attributed to Alexander J. McCaskey.

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Augmenting Simulated Noisy Quantum Data Collection by Orders of Magnitude Using Pre-Trajectory Sampling with Batched Execution

Classically simulating quantum systems is challenging, as even noiseless $n$-qubit quantum states scale as $2^n$. The complexity of noisy quantum systems is even greater, requiring $2^n \times 2^n$-dimensional density matrices. Various approximations reduce density matrix overhead, including quantum trajectory-based methods, which instead use an ensemble of $m \ll 2^n$ noisy states. While this method is dramatically more efficient, current implementations use unoptimized sampling, redundant state preparation, and single-shot data collection. In this manuscript, we present the Pre-Trajectory Sampling technique, increasing the efficiency and utility of trajectory simulations by tailoring error types, batching sampling without redundant computation, and collecting error information. We demonstrate the effectiveness of our method with both a mature statevector simulation of a 35-qubit quantum error-correction code and a preliminary tensor network simulation of 85 qubits, yielding speedups of up to $10^6$x and $16$x, as well as generating massive datasets of one trillion and one million shots, respectively.

quant-ph

Parallel Quantum Computing Simulations via Quantum Accelerator Platform Virtualization

Quantum circuit execution is the central task in quantum computation. Due to inherent quantum-mechanical constraints, quantum computing workflows often involve a considerable number of independent measurements over a large set of slightly different quantum circuits. Here we discuss a simple model for parallelizing simulation of such quantum circuit executions that is based on introducing a large array of virtual quantum processing units, mapped to classical HPC nodes, as a parallel quantum computing platform. Implemented within the XACC framework, the model can readily take advantage of its backend-agnostic features, enabling parallel quantum circuit execution over any target backend supported by XACC. We illustrate the performance of this approach by demonstrating strong scaling in two pertinent domain science problems, namely in computing the gradients for the multi-contracted variational quantum eigensolver and in data-driven quantum circuit learning, where we vary the number of qubits and the number of circuit layers. The latter (classical) simulation leverages the cuQuantum SDK library to run efficiently on GPU-accelerated HPC platforms.

quant-ph

Numerical Simulations of Noisy Quantum Circuits for Computational Chemistry

The opportunities afforded by near-term quantum computers to calculate the ground-state properties of small molecules depend on the structure of the computational ansatz as well as the errors induced by device noise. Here we investigate the behavior of these noisy quantum circuits using numerical simulations to estimate the accuracy and fidelity of the prepared quantum states relative to the ground truth obtained by conventional means. We implement several different types of ansatz circuits derived from unitary coupled cluster theory for the purposes of estimating the ground-state energy of Sodium Hydride using the variational quantum eigensolver algorithm. We show how relative error in the energy and the fidelity scale with the levels of gate-based noise, the inter-molecular configuration, the ansatz circuit depth, and the parameter optimization methods.

quant-ph

Extending Python for Quantum-Classical Computing via Quantum Just-in-Time Compilation

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 well 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.

quant-ph

A backend-agnostic, quantum-classical framework for simulations of chemistry in C++

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.

quant-ph

Benchmarking adaptive variational quantum eigensolvers

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 assessed 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.

quant-ph

Scalable quantum processor noise characterization

Measurement fidelity matrices (MFMs) (also called error kernels) are a natural way to characterize state preparation and measurement errors in near-term quantum hardware. They can be employed in post processing to mitigate errors and substantially increase the effective accuracy of quantum hardware. However, the feasibility of using MFMs is currently limited as the experimental cost of determining the MFM for a device grows exponentially with the number of qubits. In this work we present a scalable way to construct approximate MFMs for many-qubit devices based on cumulant expansion. Our method can also be used to characterize various types of correlation error.

quant-ph

XACC: A System-Level Software Infrastructure for Heterogeneous Quantum-Classical Computing

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 more 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 XACC's 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.

quant-ph

Quantum Chemistry as a Benchmark for Near-Term Quantum Computers

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 mitigation. 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.

quant-ph

A Language and Hardware Independent Approach to Quantum-Classical Computing

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.

quant-ph

Quantum Annealing for Prime Factorization

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 ($k\geq 3$) terms to quadratic terms using ancillary 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

quant-ph

Will humans even write code in 2040 and what would that mean for extreme heterogeneity in computing?

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 that 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.

cs.SE

The Eclipse Integrated Computational Environment

Problems in modeling and simulation require significantly different workflow management technologies than standard grid-based workflow management systems. Computational scientists typically interact with simulation software in a feedback driven way were solutions and workflows are developed iteratively and simultaneously. This work describes common activities in workflows and how combinations of these activities form unique workflows. It presents the Eclipse Integrated Computational Environment as a workflow management system and development environment for the modeling and simulation community. Examples of the Environment's applicability to problems in energy science, general multiphysics simulations, quantum computing and other areas are presented as well as its impact on the community.

cs.SE

Performance Models for Split-execution Computing Systems

Split-execution computing leverages the capabilities of multiple computational models to solve problems, but splitting program execution across different computational models incurs costs associated with the translation between domains. We analyze the performance of a split-execution computing system developed from conventional and quantum processing units (QPUs) by using behavioral models that track resource usage. We focus on asymmetric processing models built using conventional CPUs and a family of special-purpose QPUs that employ quantum computing principles. Our performance models account for the translation of a classical optimization problem into the physical representation required by the quantum processor while also accounting for hardware limitations and conventional processor speed and memory. We conclude that the bottleneck in this split-execution computing system lies at the quantum-classical interface and that the primary time cost is independent of quantum processor behavior.

cs.ET