Towards Quantum Software for Quantum Simulation

Quantum simulation is a leading candidate for demonstrating prac-
tical quantum advantage over classical computation, as it is believed
to provide exponentially more compute power than any classical
system. It offers new means of studying the behaviour of complex
physical systems, for which conventionally software-intensive sim-
ulation codes based on numerical high-performance computing
are used. Instead, quantum simulations map properties and charac-
teristics of subject systems, for instance chemical molecules, onto
quantum devices that then mimic the system under study.
Currently, the use of these techniques is largely limited to funda-
mental science, as the overall approach remains tailored for specific
problems: We lack infrastructure and modelling abstractions that
are provided by the software engineering (SE) community for other
computational domains.
In this paper, we identify critical gaps in the quantum simula-
tion software stack – particularly the absence of general-purpose
frameworks for model specification, Hamiltonian construction,
and hardware-aware mappings. We advocate for a modular model-
driven engineering (MDE) approach that supports different types of
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quantum simulation (digital and analogue), and facilitates automa-
tion, performance evaluation, and reusability. Through an example
from high-energy physics, we outline a vision for a quantum sim-
ulation framework capable of supporting scalable, cross-platform
simulation workflows.