We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorithms for chemistry have matured considerably, the infrastructure connecting classical electronic structure calculations to quantum circuit execution remains fragmented. QDK/Chemistry provides this infrastructure through a modular architecture that separates data representations from computational methods, enabling researchers to compose workflows from interchangeable components. In addition to providing native implementations of targeted algorithms in the quantum-classical pipeline, the toolkit builds upon and integrates with widely used open-source quantum chemistry packages and quantum computing frameworks through a plugin system, allowing users to combine methods from different sources without modifying workflow logic. This paper describes the design philosophy, current capabilities, and role of QDK/Chemistry as a foundation for reproducible quantum chemistry experiments.
@article{arxiv.2601.15253,
title = {QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications},
author = {Nathan A. Baker and Brian Bilodeau and Chi Chen and Yingrong Chen and Marco Eckhoff and Alexandra Efimovskaya and Piero Gasparotto and Puck van Gerwen and Rushi Gong and Kevin Hoang and Zahra Hooshmand and Andrew J. Jenkins and Conrad S. N. Johnston and Run R. Li and Jiashu Liang and Hongbin Liu and Alexis Mills and Maximilian Mörchen and George Nishibuchi and Chong Sun and Bill Ticehurst and Matthias Troyer and Jan P. Unsleber and Stefan Wernli and David B. Williams-Young and Boqin Zhang},
journal= {arXiv preprint arXiv:2601.15253},
year = {2026}
}