qdk-chemistry 2.0.0

Quantum Development Kit - Chemistry Library

Microsoft Quantum Development Kit for Chemistry (QDK/Chemistry)

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.

Overview

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

Documentation

• 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

Installing

python3 -m venv venv && source venv/bin/activate
python3 -m pip install 'qdk-chemistry[all]'

The [all] extra pulls in all optional dependencies so that examples and tests work without chasing missing packages. For other installation methods (Dev Container, building from source) and platform-specific notes, see INSTALL.md.

Telemetry

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.

Citing QDK/Chemistry

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).

Contributing

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.

Support

For help and questions about using this project, please see SUPPORT.

Code of Conduct

This project has adopted the Microsoft Open Source Code of Conduct. For more information see the Code of Conduct FAQ or contact [e-mail] with any additional questions or comments.

License

Copyright (c) Microsoft Corporation. All rights reserved.

Licensed under the MIT license.

Trademarks

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.