In-depth user guide

Welcome to the in-depth documentation for the Quantum Development Kit (QDK) Chemistry library. This documentation provides detailed information about QDK/Chemistry’s structure, components, and usage patterns.

The QDK/Chemistry library is designed to facilitate quantum chemistry calculations and simulations. It provides a set of tools and libraries for working with molecular structures, performing electronic structure calculations, analyzing quantum many-body systems, and running calculations on quantum hardware or simulators.

QDK/Chemistry features a unified interface for community quantum chemistry software packages, allowing seamless interoperability with established software while maintaining a consistent API. This enables users to leverage specialized capabilities across different packages without changing their workflow. An example workflow diagram is shown below.

This documentation is organized into the following sections:

• High-level design
  • Separation of Data and Algorithms
  • Factory pattern
  • Runtime configuration with settings
  • A complete dataflow example
  • Further reading
• Data classes
  • Quick reference
• Algorithm classes
  • Quick reference
  • Discovering implementations
• Available functionals and basis sets
  • Available basis sets
  • Available DFT functionals
• Model Hamiltonians
  • Creating model Hamiltonians
  • Using model Hamiltonians with algorithms
  • Further reading
• Plugins
  • Plugin system
  • Creating plugins
  • Further reading