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Fault-tolerant quantum computation promises to solve outstanding problems inquantum chemistry within the next decade. Realizing this promise requiresscalable tools that allow users to translate descriptions of electronicstructure problems to optimized quantum gate sequences executed on physicalhardware, without requiring specialized quantum computing knowledge. To thisend, we present a quantum chemistry library, under the open-source MIT license,that implements and enables straightforward use of state-of-art quantumsimulation algorithms. The library is implemented in Q#, a language designed toexpress quantum algorithms at scale, and interfaces with NWChem, a leadingelectronic structure package. We define a standardized schema for thisinterface, Broombridge, that describes second-quantized Hamiltonians, alongwith metadata required for effective quantum simulation, such as trialwavefunction ansatzes. This schema is generated for arbitrary molecules byNWChem, conveniently accessible, for instance, through Docker containers and arecently developed web interface EMSL Arrows. We illustrate use of the librarywith various examples, including ground- and excited-state calculations forLiH, H$_{10}$, and C$_{20}$ with an active-space simplification, andautomatically obtain resource estimates for classically intractable examples.

Q# and NWChem: Tools for Scalable Quantum Chemistry on Quantum Computers