A Backend-agnostic, Quantum-classical Framework for Simulations of Chemistry in C++

Claudino, Daniel; McCaskey, Alexander J.; Lyakh, Dmitry I.

doi:10.1145/3523285

A Backend-agnostic, Quantum-classical Framework for Simulations of Chemistry in C`++`

Journal Article · Tue Feb 28 23:00:00 EST 2023 · ACM Transactions on Quantum Computing

DOI:https://doi.org/10.1145/3523285· OSTI ID:1895253

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

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 to bring this novel coprocessing capability to a diverse group of domain computational scientists. For the field of quantum chemistry, applications and frameworks exist for modeling and simulation tasks that scale on heterogeneous classical architectures, and we envision the need for similar frameworks on heterogeneous quantum-classical platforms. Furthermore, 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.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1895253

Journal Information:: ACM Transactions on Quantum Computing, Journal Name: ACM Transactions on Quantum Computing Journal Issue: 1 Vol. 4; ISSN 2643-6809

Publisher:: Association for Computing MachineryCopyright Statement

Country of Publication:: United States

Language:: English

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A Backend-agnostic, Quantum-classical Framework for Simulations of Chemistry in C`++`