QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications
Abstrak
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.
Topik & Kata Kunci
Penulis (26)
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
Akses Cepat
- Tahun Terbit
- 2026
- Bahasa
- en
- Sumber Database
- arXiv
- Akses
- Open Access ✓