QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications

TL;DR

QDK/Chemistry is a modular software toolkit that bridges classical and quantum computing for chemistry, enabling flexible, reproducible workflows by integrating various algorithms and existing quantum chemistry tools.

Contribution

It introduces a modular architecture for quantum chemistry workflows that connects classical and quantum computations through interchangeable components and plugin integrations.

Findings

Provides native quantum chemistry algorithms for quantum-classical workflows.

Enables integration with existing quantum chemistry packages and frameworks.

Supports reproducible and flexible quantum chemistry experiments.

Abstract

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.