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

Abstract

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.

17 pages, 11 figures. Submitted to ACM Transactions on Quantum Computing's Special Issue on Software Tools for Quantum Computing

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• Quantum electrodynamic description of ionization of the neutral hydrogen molecule
• Simulating and comparing the quantum and classical mechanical motion of two hydrogen atoms