QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications
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arXiv
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| Auteurs principaux: | , , , , , , , , , , , , , , , , , , , , , , , , , |
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| Format: | Preprint |
| Publié: |
2026
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| _version_ | 1866908780062572544 |
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| author | Baker, Nathan A. Bilodeau, Brian Chen, Chi Chen, Yingrong Eckhoff, Marco Efimovskaya, Alexandra Gasparotto, Piero van Gerwen, Puck Gong, Rushi Hoang, Kevin Hooshmand, Zahra Jenkins, Andrew J. Johnston, Conrad S. N. Li, Run R. Liang, Jiashu Liu, Hongbin Mills, Alexis Mörchen, Maximilian Nishibuchi, George Sun, Chong Ticehurst, Bill Troyer, Matthias Unsleber, Jan P. Wernli, Stefan Williams-Young, David B. Zhang, Boqin |
| author_facet | Baker, Nathan A. Bilodeau, Brian Chen, Chi Chen, Yingrong Eckhoff, Marco Efimovskaya, Alexandra Gasparotto, Piero van Gerwen, Puck Gong, Rushi Hoang, Kevin Hooshmand, Zahra Jenkins, Andrew J. Johnston, Conrad S. N. Li, Run R. Liang, Jiashu Liu, Hongbin Mills, Alexis Mörchen, Maximilian Nishibuchi, George Sun, Chong Ticehurst, Bill Troyer, Matthias Unsleber, Jan P. Wernli, Stefan Williams-Young, David B. Zhang, Boqin |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2601_15253 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications Baker, Nathan A. Bilodeau, Brian Chen, Chi Chen, Yingrong Eckhoff, Marco Efimovskaya, Alexandra Gasparotto, Piero van Gerwen, Puck Gong, Rushi Hoang, Kevin Hooshmand, Zahra Jenkins, Andrew J. Johnston, Conrad S. N. Li, Run R. Liang, Jiashu Liu, Hongbin Mills, Alexis Mörchen, Maximilian Nishibuchi, George Sun, Chong Ticehurst, Bill Troyer, Matthias Unsleber, Jan P. Wernli, Stefan Williams-Young, David B. Zhang, Boqin Quantum Physics Chemical Physics Computational Physics 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. |
| title | QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications |
| topic | Quantum Physics Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2601.15253 |