QDK/Chemistry: A Quantum Applications Toolkit

Welcome to QDK/Chemistry

QDK/Chemistry provides an end-to-end toolkit for developing, simulating, and running quantum chemistry calculations on quantum computers. It spans the entire quantum applications pipeline — from molecular setup and classical electronic structure through quantum algorithm execution and simulation — all within a single, modular framework.

QDK/Chemistry recognizes that practical quantum chemistry depends on the quality of every stage, not just the quantum algorithm itself. By treating each stage as an interchangeable module, QDK/Chemistry serves as both a development platform for building new quantum algorithms and a composable framework for assembling reproducible quantum–classical pipelines from proven components. Its plugin architecture provides a unified interface to native high-performance C++ implementations alongside established community packages, so researchers can mix and match the best tools for their problem without being locked into any single approach.

Note

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 python/src/qdk_chemistry/utils/telemetry.py and all telemetry events are defined in python/src/qdk_chemistry/utils/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"

Key Features

Quantum Algorithms for Chemistry

A growing collection of chemistry-aware quantum algorithms that leverage molecular structure to minimize quantum resources on both near-term and fault-tolerant hardware.

Classical Electronic Structure

Production-quality classical methods that generate the molecular orbitals, reference states, and compact Hamiltonians that quantum algorithms depend on.

Composable, Extensible Architecture

Every component is an interchangeable module with a standardized interface. The plugin system lets users swap implementations, integrate external packages, and assemble custom quantum–classical pipelines — without changing application code.

User Documentation

• Quickstart
  • Installation
  • End-to-end example
  • Additional examples
• Features, methods and dependencies
  • Supported Methods
  • Community Open Source Software Dependencies
  • Visual Studio Code Integration
  • See Also
• In-depth user guide
  • High-level design
  • Data classes
  • Algorithm classes
  • Available functionals and basis sets
  • Model Hamiltonians
  • Plugins

API Reference

• Python API
  • Data Classes
  • Algorithms
  • Plugins
  • Utilities
  • Constants
• C++ API
  • Data Classes
  • Algorithms
  • Utilities
  • Constants

Supporting Information

• Release Notes
• Changelog
• Acronym definitions
• References

Companion repositories

• microsoft/qdk-chemistry-data: Curated datasets and supporting materials for QDK/Chemistry.

Citing QDK/Chemistry

If you use QDK/Chemistry in your work, please cite our paper [BBC+26]:

N. A. Baker et al., “QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications,” arXiv:2601.15253 (2026).