QDK/Chemistry is an open-source C++ and Python package within the Microsoft Quantum Development Kit (QDK). It provides an end-to-end toolkit for quantum chemistry: from molecular setup and classical electronic structure through quantum algorithm execution and simulation. Designed as both a development platform and a composable framework, QDK/Chemistry enables researchers to assemble modular quantum–classical pipelines, explore strongly correlated systems, and advance toward practical quantum chemistry applications on near-term and fault-tolerant quantum computers.
QDK/Chemistry bridges classical computational chemistry with quantum computing by providing every stage of the quantum applications pipeline in a single, modular toolkit:
- Quantum algorithms — a growing collection of chemistry-aware quantum algorithms, with composable building blocks for constructing higher-level quantum workflows
- Classical electronic structure — production-quality classical methods that generate the high-quality inputs quantum algorithms require
- Composable architecture — a plugin system that lets users assemble custom pipelines from interchangeable components, mixing native high-performance C++ backends with established community packages
- Multiple quantum backends — execute circuits on a variety of simulators through a unified interface that decouples algorithm development from backend selection
- Website: The full documentation is hosted online
- C++ API: Headers in
cpp/include/contain comprehensive Doxygen documentation - Python API: All methods include detailed docstrings with Parameters, Returns, Raises, and Examples sections
- Examples: See the
examples/directory and documentation for usage examples - Reference data and companion materials: Curated simulation datasets, molecular benchmarks, and related assets are available at microsoft/qdk-chemistry-data
qdk-chemistry/
├── cpp/ # C++ core library
│ ├── include/ # Header files
│ ├── src/ # Implementation files
│ └── tests/ # C++ unit tests
├── docs/ # Static documentation
├── examples/ # Example scripts showing usage and language interoperability
├── external/ # External libraries and scripts
└── python/ # Python bindings
├── src/ # pybind11 wrapper and python code
└── tests/ # Python unit testsDetailed instructions for installing QDK/Chemistry can be found in INSTALL.md
By default, this library collects anonymous usage and performance data to help improve the user experience and product quality. The telemetry implementation can be found in telemetry.py and all telemetry events are defined in telemetry_events.py.
To disable telemetry via bash, set the environment variable QSHARP_PYTHON_TELEMETRY to one of the following values: none, disabled, false, or 0. For example:
export QSHARP_PYTHON_TELEMETRY='false'Alternatively, telemetry can be disabled within a python script by including the following at the top of the .py file:
import os
os.environ["QSHARP_PYTHON_TELEMETRY"] = "disabled"If you have any questions about the library's use of Telemetry, please use the Discussion forum.
If you use QDK/Chemistry in your work, please cite the following paper:
N. A. Baker, B. Bilodeau, C. Chen, Y. Chen, M. Eckhoff, A. Efimovskaya, P. Gasparotto, P. van Gerwen, R. Gong, K. Hoang, Z. Hooshmand, A. J. Jenkins, C. S. N. Johnston, R. R. Li, J. Liang, H. Liu, A. Mills, M. Mörchen, G. Nishibuchi, C. Sun, B. Ticehurst, M. Troyer, J. P. Unsleber, S. Wernli, D. B. Williams-Young, and B. Zhang, "QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications," arXiv:2601.15253 (2026).
There are many ways in which you can participate in this project, for example:
- Submit bugs and feature requests, and help us verify as they are checked in
- Review source code changes
- Review the documentation and make pull requests for anything from typos to additional and new content
If you are interested in fixing issues and contributing directly to the code base, please see the document How to Contribute.
For help and questions about using this project, please see SUPPORT.
This project has adopted the Microsoft Open Source Code of Conduct. For more information see the Code of Conduct FAQ or contact opencode@microsoft.com with any additional questions or comments.
Copyright (c) Microsoft Corporation. All rights reserved.
Licensed under the MIT license.
This project may contain trademarks or logos for projects, products, or services. Authorized use of Microsoft trademarks or logos is subject to and must follow Microsoft’s Trademark & Brand Guidelines. Use of Microsoft trademarks or logos in modified versions of this project must not cause confusion or imply Microsoft sponsorship. Any use of third-party trademarks or logos is subject to those third-parties’ policies.