Quantum Chemistry

Task-oriented guides for quantum chemistry with QURI Parts.

Contents

Introduction to Quantum Chemistry

The conceptual background: what the quantum chemistry features cover and why.

Represent a Molecule

The objects that represent a quantum chemical system such as a molecule in QURI Parts.

Build a Molecular Hamiltonian

Obtain the molecular orbital electron integrals and the molecular Hamiltonian.

Advanced Electron Integrals

Fine-grained control over electron integral computation.

Map Fermions to Qubits

Map fermionic Hamiltonians to qubit operators (Jordan-Wigner, Bravyi-Kitaev and others).