Logo
ScienceStack
Table of Contents
Fetching ...
Sign In

QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications

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

TL;DR

QDK/Chemistry addresses the fragmentation of quantum chemistry workflows by providing a modular toolkit that decouples data from algorithms and supports plugin-based integration with external packages. Its factory-based interfaces and multi-language design enable researchers to swap methods and prototype across classical and quantum stages without rewriting pipelines. The framework offers native implementations and plugins for geometry handling, SCF, active-space selection, multi-configuration wavefunctions, qubit mappings, state preparation, and energy estimation, enabling end-to-end workflows from structure to quantum measurement. By fostering reproducible experiments and easy extension, QDK/Chemistry aims to accelerate practical quantum utility in electronic structure problems.

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.

QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications

TL;DR

QDK/Chemistry addresses the fragmentation of quantum chemistry workflows by providing a modular toolkit that decouples data from algorithms and supports plugin-based integration with external packages. Its factory-based interfaces and multi-language design enable researchers to swap methods and prototype across classical and quantum stages without rewriting pipelines. The framework offers native implementations and plugins for geometry handling, SCF, active-space selection, multi-configuration wavefunctions, qubit mappings, state preparation, and energy estimation, enabling end-to-end workflows from structure to quantum measurement. By fostering reproducible experiments and easy extension, QDK/Chemistry aims to accelerate practical quantum utility in electronic structure problems.

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.
Paper Structure (21 sections, 2 figures)

This paper contains 21 sections, 2 figures.

Table of Contents

  1. Introduction
  2. Software Design
  3. Separation of data and algorithms
  4. Uniform interfaces for algorithm substitution
  5. Extensibility through plugins
  6. Multi-language support
  7. Capabilities
  8. Classical electronic structure
  9. Molecular geometry handling
  10. Self-consistent field calculations
  11. Orbital localization
  12. Active space selection
  13. Multi-configuration wavefunctions
  14. Quantum circuit construction
  15. Qubit Hamiltonian construction
  16. ...and 6 more sections

Figures (2)

  • Figure 1: Architecture of QDK/Chemistry, illustrating the separation of client code, algorithm interfaces, factory registries, and data representations.
  • Figure 2: An example workflow orchestrated using QDK/Chemistry, from molecular geometry specification through to observable estimation.