QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications

• URL: http://arxiv.org/abs/2601.15253v1
• Date: Wed, 21 Jan 2026 18:35:40 GMT
• Title: QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications
• Authors: Nathan A. Baker, Brian Bilodeau, Chi Chen, Yingrong Chen, Marco Eckhoff, Alexandra Efimovskaya, Piero Gasparotto, Puck van Gerwen, Rushi Gong, Kevin Hoang, Zahra Hooshmand, Andrew J. Jenkins, Conrad S. N. Johnston, Run R. Li, Jiashu Liang, Hongbin Liu, Alexis Mills, Maximilian Mörchen, George Nishibuchi, Chong Sun, Bill Ticehurst, Matthias Troyer, Jan P. Unsleber, Stefan Wernli, David B. Williams-Young, Boqin Zhang,
• Abstract summary: We present QDK/Chemistry, a software toolkit for quantum chemistry targeting quantum computers.<n>QDK/Chemistry provides this infrastructure through a modular architecture that separates data representations from computational methods.<n>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.
• Score: 27.823025732308906
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: 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.

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