Introduction to the quantum chemistry library

The quantum chemistry library for the Quantum Development Kit is designed to work well with computational chemistry packages, most notably the NWChem computational chemistry platform developed by the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory.

In particular, the Microsoft.Quantum.Chemistry package provides tools for loading instances of quantum chemistry simulation problems represented in the Broombridge schema, also supported for export by recent versions of NWChem.

For more information about how to use the Quantum Development Kit with either NWChem and Broombridge, see Installation of the Quantum Chemistry Library

Azure Quantum Elements

Currently in private preview, Azure Quantum Elements uses the Copilot in Azure Quantum to design, code, and render molecular models. For more information, see Azure Quantum Elements.

Quantum chemistry concepts

The quantum chemistry concepts provide a concise introduction to simulating electronic structure problems on quantum computers in order to help you understand the role that many aspects of the Hamiltonian simulation library play within the space. The quantum chemistry concepts start with a brief introduction to quantum mechanics and then proceed to discuss how electronic systems are modeled in it, and how such quantum dynamics can be emulated using a quantum computer.

Quantum chemistry examples

The quantum chemistry examples combine the chemistry simulation algorithms outlined in Simulating Hamiltonian dynamics with quantum phase estimation in the canon library. This combination allows to estimates of energy levels in the represented molecule, which is one of the key applications of quantum chemistry on a quantum computer.

Instead of specifying terms of the Hamiltonian one-by-one, you can work through some examples that allow you to perform quantum chemistry experiments at scale.

Broombridge quantum chemistry schema

The examples load a chemistry Hamiltonian encoded in the Broombridge schema, which is a YAML-based schema.

The Broombridge Quantum Chemistry Schema) is an Open Source schema. Being YAML-based, Broombridge is a structured, human-readable and human-editable way of representing electronic structure problems. In particular, the following data can be represented:

  • Fermionic Hamiltonians can be represented using one- and two-electron integrals.
  • Ground and excited states can be presented using creation sequences.
  • Upper and lower bounds of energy levels can be specified.

Next steps